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1.
The study was conducted in order to determine whether water stress affects the accumulation of dry matter in tomato fruits similarly to salinity, and whether the increase in fruit dry matter content is solely a result of the decrease in water content. Although the rate of water transport to tomato fruits decreased throughout the entire season in saline water irrigated plants, accumulation rates of dry matter increased significantly. Phloem water transport contributed 80–85% of the total water transport in the control and water-stressed plants, and over 90% under salinity. The concentration of organic compounds in the phloem sap was increased by 40% by salinity. The rate of ions transported via the xylem was also significantly increased by salinity, but their contribution to fruit osmotic adjustment was less. The rate of fruit transpiration was also markedly reduced by salinity. Water stress also decreased the rate of water transport to the tomato fruit and increased the rate of dry matter accumulation, but much less than salinity. The similar changes, 10–15%, indicate that the rise in dry matter accumulation was a result of the decrease in water transport. Other parameters such as fruit transpiration rates, phloem and xylem sap concentration, relative transport via phloem and xylem, solutes contributing to osmotic adjustment of fruits and leaves, were only slightly affected by water stress. The smaller response of these parameters to water stress as compared to salinity could not be attributed to milder stress intensity, as leaf water potential was found to be more negative. Measuring fruit growth of girdled trusses, in which phloem flow was inactive, and comparing it with ungirdled trusses validated the mechanistic model. The relative transport of girdled as compared to ungirdled fruits resembled the calculated values of xylem transport.  相似文献   

2.
Water shortages and the uneven distribution of water resources restrict China’s sustainable development. The concepts of virtual water and water footprints provide a new approach to alleviate regional shortages of Chinese water resources by the inter-provincial allocation of commercial water resources. In this study, an interregional input-output model was applied to quantitatively estimate the water footprint of each province in China and to quantify the inter-provincial transfer of virtual water. The results indicated that there was considerable diversity in the water footprints of the various provinces. Provinces with larger populations and greater GDP had larger water footprints, and developed regions had higher proportions of external water footprints. From the perspective of final demand, local consumption was the main factor driving the water footprints of these provinces. From the perspective of sectoral structure, the agricultural water footprint had a larger proportion in these provinces. The transfer of virtual water in China did not occur from regions with abundant water resources to those suffering from water shortages, but it generally occurred from west to east, from inland to coastal areas, and from underdeveloped to developed regions. Many water-deficient regions also had large net virtual water exports. Water shortages in China will be alleviated by the enhancement of industrial water-use efficiency in water-deficient regions, the transfer of water-intensive industries to regions with abundant water resources, and the development of tertiary industries with low water consumption.  相似文献   

3.
Recognizing the need for a comprehensive review of the tools and metrics for the quantification and assessment of water footprints, and allowing for the opportunity for open discussion on the challenges and future of water footprinting methodology, an international symposium on water footprint was organized. The Water Footprint Symposium was held in December 2013 at the University of Leeds, UK. In particular, four areas were highlighted for discussion: water footprint and agriculture, quantification of water footprint, industrial water footprint, and from theory to practice. Discussion was organized to focus on the “prioritization of water footprint research & applications to practical sectors”. The concept of water footprinting has helped to better communicate water management and assessment among different research and user communities. Significant research progress has been made in the relations between water footprint and agriculture, quantification of water footprint, industrial water footprint, and the transition from theory to practice. Future water footprint research needs to further enhance assessment accuracy, improve sustainability assessment methodology, develop databases, address uncertainties, and prioritize application by government and in practical sectors. More information on the symposium can be found on the water@leeds website: http://www.wateratleeds.org/conferences/2013/water-footprint-symposium.  相似文献   

4.
Pyracantha (Pyracantha coccinea M. J. Roem. Lalandei) plants were treated with uniconazole at 0.5 mg ai container–1 as a medium drench, 150 mg ai L–1 as a foliar spray, or left untreated. Plants from all treatments were placed under three water regimes: drought acclimated, nonacclimated and later exposed to drought, or nonstressed. Acclimated plants were conditioned by seven 4-day stress cycles (water withheld), while nonacclimated were well watered prior to a single 4-day stress cycle at the same time as the seventh drought cycle of acclimated plants. Nonstressed plants were well watered throughout the study. Nonstressed plants had higher leaf water potentials and leaf conductances than acclimated and nonacclimated plants, and transpiration rates were higher in nonacclimated than acclimated plants. Uniconazole did not affect leaf water potential, leaf conductance, or transpiration rate. Acclimated plants had smaller leaf areas and leaf, stem, and root dry weights than nonacclimated or nonstressed plants. Plants drenched with uniconazole had the lowest stem and root dry weights. Acclimated plants also contained higher N concentrations than nonacclimated or nonstressed plants, and higher P concentrations than nonacclimated plants. Uniconazole medium drench treatments increased levels of Mn and P. Calcium concentration was increased in plants receiving either medium drench or foliar applications.  相似文献   

5.
《Acta Oecologica》1999,20(1):51-59
Variation in base water potential (Ψb, a daily maximum level of plant water potential, which is presumed to correspond to the equilibrium between soil and plant water potentials) was examined in shoots of Picea abies and Vaccinium myrtillus with respect to soil (available water storage, water potential, temperature) and atmospheric (temperature, relative humidity, vapour pressure deficit) conditions. The available soil water storage (Wtr) accounted for 77% of the dynamics of Ψb, while the influence of atmospheric factors became evident under high evaporative demand. Ψb was not always observable immediately before dawn, but on 30% of observation days, the recovery continued up to an hour or two after dawn. Full equilibrium between soil and plant water potentials in P. abies in northern conditions is rather improbable by dawn in summer-time, because of the shortness of the dark period and probable night-time transpiration in the case of high atmospheric vapour pressure deficit.  相似文献   

6.
7.
Aims and Objectives This Special Column aims at complementing our knowledge and deepening our understanding of the complex processes involved in learning and neurobiological mechanisms in the context of sexual selection.  相似文献   

8.
The aquatic insects have been used to evaluate water quality of aquatic environments. The population of aquatic insects and the water quality of the area were characterized according to the natural and human alterations present in the study site. During the monthly-survey, pH, DO, temperature, water level, DBO, PO4 and NO3 were measured. Biological indexes (abundance, species richness and the BMWP-CR) were used to evaluate the water quality. No relation between environmental and aquatic insects was detected. Temporal and spatial differences attributed to the flow events (temporal) and the presence of Pe?as Blancas reservoir (spatial). In the future, the investigations in Pe?as Blancas watershed need to be focused on determining the real influence of the flows, sediment release and the possible water quality degradation because of agriculture activities.  相似文献   

9.
ObjectivesTo explore the algal floral diversity and its role to determine water quality.MethodsThe regular monthly collection of algal and water samples was made during 2018. Unicellular algae were preserved in 2 to 3% formalin while macroalgae in 4% formalin. Microphotographs of algae were taken at the biotechnological Lab of PCSIR Lahore, Pakistan. Palmer pollution index was used to determine water quality.ResultsThe study identified 201 algal species distributed among 57 genera, 42 families, 25 orders, 10 classes and 7 divisions. The total score of Algal Genus Pollution Index of Banjosa Lake, Ali Sojal Dam, Dothan Dam, Drake Dam and Rawalakot Nullah (city) were 14, 9, 10, 18 and 25 respectively. It was revealed that Banjosa Lake has probable organic pollution, Ali Sojal Dam and Dothan Dam showed lack of organic pollution, Drake Dam indicated moderate pollution while Rawalakot Nullah (City) indicated confirm high organic pollution.ConclusionWe strongly recommend the conservation and managed status of algal species for sustainable resource of algal- derived products in future. It was revealed that the water quality of Banjosa Lake, Drak Dam and Rawalakot Nullah was affected from anthropogenic activities and needs to be managed.  相似文献   

10.
A knowledge of above and below ground plant interactions for water is essential to understand the performance of intercropped systems. In this work, root water potential dynamics and water uptake partitioning were compared between single crops and intercrops, using a simulation model. Four root maps having 498, 364, 431 and 431 soil-root contacts were used. In the first and second cases, single crops with deep and surface roots were considered, whereas in the third and fourth cases, roots of two mixed crops were simultaneously considered with different row spacing (40 cm and 60 cm). Two soils corresponding to a clay and a silty clay loam were used in the calculations. A total maximum evapotranspiration of 6 mm d-1 for both single or mixed crops was considered, for the mixed crops however, two transpiration distributions between the crops were analyzed (3:3 mm d-1, or 4:2 mm d-1 for each crop, respectively). The model was based on a previous theoretical framework applied to single or intercropped plants having spatially distributed roots in a two-dimensional domain. Although water stress occurred more rapidly in the loam than in the clay, due to the rapid decrease of the soil water reserve in the loam, the role of the root arrangement appeared to be crucial for water availability. Interactions between the distribution of transpiration among mixed crops and the architecture of the root systems which were in competition led to water movements from zones with one plant to another, or vice versa, which corresponded to specific competition or facilitation effects. Decreasing the distances between roots may increase competition for water, although it may determine greater water potential gradients in the soil that increase lateral or vertical water fluxes in the soil profile. The effects of the root competition on water uptake were quite complicated, depending on both environmental conditions, soil hydrodynamic properties, and time scales. Although some biological adaptive mechanisms were disregarded in the analysis, the physically 2-D based model may be considered as a tool to study the exploitation of environmental heterogeneity at microsite scales.  相似文献   

11.
We have studied the distribution and community composition of denitrifying bacteria in the stratified water column and at the sediment–water interface in lakes Plußsee and Schöhsee, and a near-shore site in the Baltic Sea in Germany. Although environmental changes induced by the stratification of the water column in marine environments are known to affect specific populations of denitrifying bacteria, little information is available for stratified freshwater lakes and brackish water. The aim of the present study was to fill this gap and to demonstrate specific distribution patterns of denitrifying bacteria in specific aquatic habitats using two functional markers for the nitrite reductase (nirK and nirS genes) as a proxy for the communities. The leading question to be answered was whether communities containing the genes nirK and nirS have similar, identical, or different distribution patterns, and occupy the same or different ecological niches. The genes nirK and nirS were analyzed by PCR amplification with specific primers followed by terminal restriction fragment length polymorphism (T-RFLP) and by cloning and sequence analysis. Overall, nirS-denitrifiers were more diverse than nirK-denitrifiers. Denitrifying communities in sediments were clearly different from those in the water column in all aquatic systems, regardless of the gene analyzed. A differential distribution of denitrifying assemblages was observed for each particular site. In the Baltic Sea and Lake Plußsee, nirK-denitrifiers were more diverse throughout the water column, while nirS-denitrifiers were more diverse in the sediment. In Lake Schöhsee, nirS-denitrifiers showed high diversity across the whole water body. Habitat-specific clusters of nirS sequences were observed for the freshwater lakes, while nirK sequences from both freshwater lakes and the Baltic Sea were found in common phylogenetic clusters. These results demonstrated differences in the distribution of bacteria containing nirS and those containing nirK indicating that both types of denitrifiers apparently occupy different ecological niches.  相似文献   

12.
Biofouling in water systems – cases,causes and countermeasures   总被引:10,自引:0,他引:10  
Biofouling is referred to as the unwanted deposition and growth of biofilms. This phenomenon can occur in an extremely wide range of situations, from the colonisation of medical devices to the production of ultra-pure, drinking and process water and the fouling of ship hulls, pipelines and reservoirs. Although biofouling occurs in such different areas, it has a common cause, which is the biofilm. Biofilms are the most successful form of life on Earth and tolerate high amounts of biocides. For a sustainable anti-fouling strategy, an integrated approach is suggested which includes the analysis of the fouling situation, a selection of suitable components from the anti-fouling menu and an effective and representative monitoring of biofilm development.  相似文献   

13.
Hydrotropism, the differential growth of plant roots directed by a moisture gradient, is a long recognized, but not well-understood plant behavior. Hydrotropism has been characterized in the model plant Arabidopsis. Previously, it was postulated that roots subjected to water stress are capable of undergo water-directed tropic growth independent of the gravity vector because of the loss of the starch granules in root cap columella cells and hence the loss of the early steps in gravitropic signaling. We have recently proposed that starch degradation in these cells during hydrostimulation sustain osmotic stress and root growth for carrying out hydrotropism instead of reducing gravity responsiveness. In addition, we also proposed that abscisic acid (ABA) and water deficit are critical regulators of root gravitropism and hydrotropism, and thus mediate the interacting mechanism between these two tropisms. Our conclusions are based upon experiments performed with the no hydrotropic response (nhr1) mutant of Arabidopsis, which lacks a hydrotropic response and shows a stronger gravitropic response than that of wild type (WT) in a medium with an osmotic gradient.Key words: starch, water deficit, auxin, abscisic acid, gravitropism, hydrotropismRoots of land plants sense and respond to different stimuli, some of which are fixed in direction and intensity (i.e., gravity) while other vary in time, space, direction and intensity (i.e., obstacles and moisture gradients). Directed growth of roots in relation to a gradient in moisture is called hydrotropism and begins in the root cap with the sensing of the moisture gradient. However, since gravity is an omnipresent accompaniment of Earthly life and many living process have evolved with it as a background constant, it is not surprising that root hydrotropism interacts with gravitropism.1 The hydrotropic response in Arabidopsis, compare with other plants such as pea and cucumber2,3 is readily observed even in the presence of gravity.4,5 When Arabidopsis roots are subjected to a water gradient, such that the source of water is placed 180° opposed to the gravity vector, the roots will grow upwards, displaying positive hydrotropism. Therefore, it has been feasible to isolate so far two Arabidopsis mutants affected in their hydrotropic response.5,6 Analysis of these mutants reveals new insights of the mechanism of hydrotropism. For one hand, the no hydrotropic response (nhr1) mutant lacks a hydrotropic response, and shows a stronger gravitropic response than that of wt and a modified wavy growth response in a medium with an osmotic gradient.5,7 On the other hand, the mizu-kussei1 (miz1) mutant did not exhibit hydrotropism and showed regular gravitropism.6 Hence, the root hydrotropic response is both linked and unlinked from the gravitropic one. Nonetheless, miz1 roots also showed a reduced phototropism and a modified wavy growth response. This indicates that both MIZ1 and NHR1 are not exclusive components of the mechanism for hydrotropism and supports the notion that the root cap has assessment mechanisms that integrate many different environmental influences to produce a final integrated response.8 Thus, the physiological phenomena distinctively displayed by roots in order to forage resources from the environment are the result of integrated responses that resulted from many environmental influences sensed in the root cap.In the course of studying how gravity and water availability affected the perception and assessment of each other in root cap cells that generated the final root tropic response, we found that ABA is a critical regulator of the signal transduction mechanism that integrated these two-root tropisms.7 For this, we analyzed the long-term hydrotropic response of Arabidopsis roots in an osmotic gradient system. ABA, locally applied to seeds or root tips of nhr1, significantly increased root downward growth in a medium with an osmotic gradient (root length of nhr1 seedlings grown in this medium were on average 12.5 mm and plus 10 µM ABA were 25.1 mm). On the other hand, WT roots germinated and treated locally with ABA in this system were strongly gravitropic, albeit they had almost no starch in amyloplasts of root cap columella cells. Hydrotropically stimulated nhr1 roots, with or without ABA, maintained starch in amyloplastas, as opposed to those of WT. Therefore, the near-absence (WT) or abundant presence (nhr1) of starch granules does not affect the extent of downward gravitropism of roots in an osmotic gradient medium. Starch degradation in the wt might participate in osmoregulation by which root cells maintain turgor and consequently carry out hydrotropism, instead of reducing gravity responsiveness. In fact, it was just recently published that salt-induced rapid degradation of starch in amyloplasts is not likely the main reason for a negative gravitropic response seen under salt stress, because sos mutant roots of Arabidopsis showed negative gravitropic growth without any apparent rapid digestion of starch granules.9 Additionally, the stems of overwintering tubers of Potamogeton pectinatus are capable of elongating much faster in the absence than in the presence of oxygen for up to 14 days and its stems has an enhanced capacity for gravitropic movements in completely anoxic conditions.10 These authors hypothesized that ABA and starch degradation in the starchy tuber sustained stem cell elongation and cell division as well as differential growth required for the gravitropic response in these aquatic plants. These data taken together suggest that in conditions of anoxia, or water stress, ABA and degradation of starch play a critical role in the ability to survive relatively prolonged periods of unfavorable growth conditions. These players are critical when water or minerals are scarce since they regulate the enhancement of root downward growth. However, since roots can trail humidity gradients in soil, they can modulate their branching patterns (architecture) and thus respond to hydrotropism once a water-rich patch is found. Then the response of plants to gravity is principally one of nutrition (shoots to light, roots to mineral and water) and consequently must be regulated according to the long- and short-term environmental variables that occur during the development of the plant.Differential growth that occurs during the gravitropic and phototropic response has been explained according to the Cholodny-Went hypothesis, which states that the lateral transport of auxin across stimulated plant tissues is responsible for the curvature response.11 Analysis of hydrotropism in some Arabidopsis agravitropic auxin transport mutants has demonstrated that these mutations do not influence their hydrotropic response.4 Furthermore, current pharmacological studies using inhibitors also indicated that both auxin influx and efflux are not required for hydrotropic response whereas auxin response is necessary for it.12 These authors suggested a novel mechanism for auxin in root hydrotropism. Here, we analyzed whether asymmetric auxin distribution takes place across hydrotropically-stimulated roots using transgenic plants carrying a responsive auxin promoter (DR5) driving the expression of β-glucuronidase (GUS) or green fluorescent protein (GFP)13,14 in wt and nhr1 backgrounds. Wt and nhr1 roots hydrotropically stimulated in a system with air moisture gradient5 showed no asymmetric expression of the DR5:: GUS or DR5::GFP (Fig. 1A and B). Nonetheless, nhr1 roots showed a substantial decrease in the signal driven by the DR5::GUS and GFP reporters in humidity saturated conditions (Fig. 1A, part b and B, part b), which might indicate that auxin-induced gene expression in the root cap was inhibited. It remains to be determined the significance of this inhibition in the no hydrotropic response phenotype displayed by nhr1 roots. Determination of the DR5::GUS expression in wt and nhr1 roots growing in an osmotic gradient medium for testing long-term hydrotropism revealed that the GUS signal was to some extent diminished in both wt or in nhr1 roots (Fig. 2C and D) compared to those roots growing in normal medium (Fig. 2A and B). An inhibitor of auxin response reduced hydrotropism,12 and also inhibited auxin-dependent DR5::GUS expression.15 However, a decrease of DR5::GUS in wt root tips was not an impediment for developing an hydrotropic response. On the other hand, nhr1 roots also showed a decrease of DR5::GUS expression (Fig. 2B and D) and a complete absence of DR5::GFP (data not shown), which did not influence the extent of downward root gravitropism in water deficit conditions. Therefore, it is difficult to assign a role of auxin-induce gene expression in hydrotropism and further studies are required in order to unravel this issue. Furthermore, it needs to be resolved whether these expression studies oppose the idea that gradients in auxin precede differential growth in response to humidity gradients.Open in a separate windowFigure 1DR5:: GUS (A) and DR5::GFP (B) activity in the wild type NHR1 and nhr1 backgrounds. (A) Root tips hydrostimulated in a system with air moisture gradient (C and D) or grown in a saturated water conditions (A and B) stained with 1 mM 5-bromo-4-chloro-3-indolyl-β-d-glucuronic (X-Gluc) acid buffer under the same conditions for 80 min. (B) Root tips hydrostimulated as in (A) (C and D) or grown in a saturated water conditions (A and B) whose green fluorescent signal was visualized by confocal microscopy. Shown are images selected from at least 45 representative root tips. Bar = 29 µm.Open in a separate windowFigure 2Expression of DR5::GUS in wild type NHR1 and nhr1 backgrounds. Roots were hydrotropically stimulated for 8 days in a medium with an osmotic gradient (C and D) or grown in normal medium (A and B) and stained with X-Gluc acid buffer under the same conditions for 80 min. Shown are images selected from at least 50 representative root tips. Bar = 25 µm.Our studies7 revealed that ABA is a critical regulator of both root gravitropism and hydrotropism in water deficit conditions, and that the role of auxin under these conditions seems to differ from those observed in several studies thus far published on gravitropism made under well-water conditions. The molecular characterization of NHR1 and from other nhr-like mutants already isolated in our lab will clarify the mechanisms involved in this fascinating tropism.16  相似文献   

14.
15.
Primary production in lichens, as in all plants, is the result of gains and losses. Losses of carbon may be high under extreme environmental conditions. In the harsh climate of polar regions lichens use much carbon for maintenance and in their stress response. Thallus biomass is preserved through periods of darkness, extremely low temperatures and snow cover. On the other hand, lichens are photosynthetically active at temperatures below 0°C. They can make use of melted water from snow and ice and take up water vapour from snow. Physiological adaptations and environmental conditions under which growth is possible are discussed in terms of our recent results. A concept model describes the main parameters that influence carbon acquisition, growth and water relations of lichens in polar regions.  相似文献   

16.
Taste and odour causingchemicals in drinking water supplies can bedetected and identified using a variety ofanalytical techniques and sensory methods.Currently limitations exist in applying thesetechniques and methods to the continuousmonitoring of taste and odour episodes.Electronic sensory systems so called``electronic noses' using non-specific gassensors could offer a rapid and relative simpletechnique for continuous monitoring of waterquality. Laboratory and field-based continuouswater monitoring showed that introducedpollutants such as 2-chlorophenol and geosmincould be detected by a sensor array, howeverthe detection limits were significant higherthan the odour threshold concentrations (OTC)for the respective compounds. The conditioningof the monitoring system in a temperaturecontrolled environment for on-line headspacegeneration and transfer reduced the impact ofenvironmental fluctuations on the sensorresponse profiles. At present, a sensor arraybased monitoring system could be applied to theintake protection of taste and odour causingcompounds in water supplies with a minimum OTCof 10 ppm.  相似文献   

17.
Following the analysis of the biochemical and functional properties of the P. mirabilis extra cellular matrix performed in the first part of this study, the viscoelasticity of an actively growing colony was investigated in relation to water activity. The results demonstrate that the P. mirabilis colony exhibits a marked viscoelastic character likely due to both cell rafts and exoproduct H-bond networks. Besides, the water loss by evaporation during migration has been measured, whereas the experimental determination of the water diffusion coefficient in agar has allowed us to estimate the net water influx at the agar/colony interface. These data drive us to propose that a periodic increase of the water activity at the colony's periphery, mainly due to the drastic surface to volume ratio increase associated with swarming, causes the periodic and synchronous cessation of migration through the dissociation of exoproduct networks, which in turn strongly alters the matrix viscoelasticity.  相似文献   

18.
Water scarcity, energy consumption, and air temperature regulation are three critical resource and environmental challenges linked to urban population growth. While appliance efficiency continues to increase, today’s homes are larger and residents are using more energy-consuming devices. Recent research has often described the energy–water nexus as a “tradeoff” between energy and water due to reduced temperatures resulting from irrigated vegetation. Accordingly, some arid cities have implemented landscape-conversion programs that encourage homeowners to convert their yards from grass (mesic) to drought-tolerant (xeric) landscapes to help conserve water resources. We investigated these relationships in Phoenix, Arizona by examining energy and water data for the summer months of June–September 2005 while temperature variability was analyzed from a local heat wave. Results show parallel consumption patterns with energy and water use strongly correlated and newer homes using more of both. The counterintuitive findings show that “drought-resistant” models may not be beneficial for community health, environment, or economics and that this issue is further complicated by socio-economic variables.  相似文献   

19.
A model of within-plant carbon allocation is proposed which makes a generalized use of the Münch mechanism to integrate carbon and water functions and their involvement in growth limitations. The plant is envisioned as a branched network of resistive pathways (phloem and xylem) with nodal organs acting as sources and sinks for sucrose. Four elementary organs (leaf, stem, fruit, root) are described with their particular sink functions and hydraulic attributes. Given the rates of photosynthesis and transpiration and the hydraulic properties of the network as inputs, the model calculates the internal fluxes of water and sucrose. Xylem water potential (Psi), phloem sucrose concentration (C) and turgor pressure (P) are calculated everywhere in the network accounting for osmotic equilibrium between apoplasm and symplasm and coupled functioning of xylem and phloem. The fluxes of phloem and xylem saps are driven by the gradients of P and Psi, respectively. The fruit growth rate is assumed as turgor pressure dependent. To demonstrate its ability to address within-plant competition, the model is run with a simple-branched structure gathering three leaves, eight stem segments, three competing growing fruits and one root. The model was programmed with P-Spice, a software specifically designed for simulating electrical circuits but easily adaptable to physiology. Simulations of internal water fluxes, sucrose concentrations and fruit growth rates are given for different conditions of soil water availability and hydraulic resistances (sensitivity analysis). The discussion focuses on the potential interest of this approach in functional--structural plant models to address water stress-induced effects.  相似文献   

20.
Dynamics simulations of excited-state multiple proton transfer (ESMPT) reactions in 7-azaindole (7AI) with ammonia, mixed water–ammonia, and water molecules were investigated by quantum dynamics simulations in the first-excited state using RI-ADC(2)/SVP-SV(P) in the gas phase. 7AI(WW), 7AI(WA), 7AI(AW) and 7AI(AA) clusters (W, water and A, ammonia) show very high probability of the excited-state triple proton transfer (ESTPT) occurrence in ranges from 20% for 7AI(WA) to 60% for 7AI(AW), respectively. Furthermore, 7AI(AW) clusters with ammonia placed near N–H of 7AI has the highest probability among other isomers. In 7AI with three molecules of bridged-planar of water, ammonia and mixed water–ammonia clusters, the excited-state quadruple proton transfer reactions occur ineffectively and rearrangement of hydrogen-bonded network on solvents also takes place prior to either ESTPT or excited-state double proton transfer. The role played by mixed-solvent is revealed with replacing H2O with NH3 in which the ESMPT is found to be more efficient corresponding to lower barrier in the excited state. The preferential number of solvent surrounding 7AI that facilitates the proton transfer process is two for methanol and water but this preferential number for ammonia is one.

Highlights: (i) replacing H2O with NH3 assists ESPT corresponding to lower barrier in the excited state; (ii) the ESMPT time of 7AI with mixed water–ammonia is in the sub-picosecond timescale; (iii) the PT tends to be concerted process with at least one ammonia, but synchronous without ammonia.  相似文献   


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