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1.
Radiobiological responses of a highly clonogenic fish cell line, eelB, to low-LET ionizing radiation and effects of dose rates were studied. In acute exposure to 0.1–12 Gy of gamma rays, eelB’s cell survival curve displayed a linear–quadratic (LQ) relationship. In the LQ model, α, β, and α/β ratio were 0.0024, 0.037, and 0.065, respectively; for the first time that these values were reported for fish cells. In the multi-target model, n, D o, and D q values were determined to be 4.42, 2.16, and 3.21 Gy, respectively, and were the smallest among fish cell lines being examined to date. The mitochondrial potential response to gamma radiation in eelB cells was at least biphasic: mitochondria hyperpolarized 2 h and then depolarized 5 h post-irradiation. Upon receiving gamma rays with a total dose of 5 Gy, dose rates (ranging between 83 and 1366 mGy/min) had different effects on the clonogenic survival but not the mitochondrial potential. The clonogenic survival was significantly higher at the lowest dose rate of 83 mGy/min than at the other higher dose rates. Upon continuous irradiation with beta particles from tritium at 0.5, 5, 50, and 500 mGy/day for 7 days, mitochondria significantly depolarized at the three higher dose rates. Clearly, dose rates had differential effects on the clonogenic survival of and mitochondrial membrane potential in fish cells. 相似文献
2.
It has been overlooked that the change of hardness, η, upon bonding is intimately connected to thermochemical cycles, which determine whether hardness is increased according to Pearson’s “maximum hardness principle” (MHP) or equalized, as expected by Datta’s “hardness equalization principle” (HEP). So far the performances of these likely incompatible “structural principles” have not been compared. Computational validations have been inconclusive because the hardness values and even their qualitative trends change drastically and unsystematically at different levels of theory. Here I elucidate the physical basis of both rules, and shed new light on them from an elementary experimental source. The difference, Δη = η mol – <η at>, of the molecular hardness, η mol, and the averaged atomic hardness, <η at>, is determined by thermochemical cycles involving the bond dissociation energies D of the molecule, D + of its cation, and D ? of its anion. Whether the hardness is increased, equalized or even reduced is strongly influenced by ΔD = 2D – D + ? D ?. Quantitative expressions for Δη are obtained, and the principles are tested on 90 molecules and the association reactions forming them. The Wigner-Witmer symmetry constraints on bonding require the valence state (VS) hardness, η VS, instead of the conventional ground state (GS) hardness, η GS. Many intriguingly “unpredictable” failures and systematic shortcomings of said “principles” are understood and overcome for the first time, including failures involving exotic and/or challenging molecules, such as Be2, B2, O3, and transition metal compounds. New linear relationships are discovered between the MHP hardness increase Δη VS and the intrinsic bond dissociation energy D i . For bond formations, MHP and HEP are not compatible, and HEP does not qualify as an ordering rule. 相似文献
3.
The biodegradation of furfuryl alcohol (FA) in shake flask experiments using a pure culture of Pseudomonas putida (MTCC 1194) and Pseudomonas aeruginosa (MTCC 1034) was studied at 30 °C and pH 7.0. Experiments were performed at different FA concentrations ranging from 50 to 500 mg/l. Before carrying out the biodegradation studies, the bacterial strains were acclimatized to the concentration of 500 mg/l of FA by gradually raising 100 mg/l of FA in each step. The well acclimatized culture of P. putida and P. aeruginosa degraded about 80 and 66% of 50 mg/l FA, respectively. At higher concentration of FA, the percentage of FA degradation decreased. The purpose of this study was to determine the kinetics of biodegradation of FA by measuring biomass growth rates and concentration of FA as a function of time. Substrate inhibition was calculated from experimental growth parameters using the Haldane equation. Data for P. putida were determined as µ max ?=?0.23 h?1, K s ?=?23.93 mg/l and K i ?=?217.1 mg/l and for P. aeruginosa were determined as µ max ?=?0.13 h?1, K s ?=?21.3 mg/l and K i ?=?284.9 mg/l. The experimental data were fitted in Haldane, Aiba and Edwards inhibition models. 相似文献
4.
Bacterial metabolites with communicative functions could provide protection against stress conditions to members of the same species. Yet, information remains limited about protection provided by metabolites in Bacillus cereus and inter-species. This study investigated the effect of extracellular compounds derived from heat shocked (HS) and non-HS cultures of B. cereus and Geobacillus stearothermophilus on the thermotolerance of non-HS vegetative and sporulating B. cereus. Cultures of B. cereus and G. stearothermophilus were subjected to HS (42 or 65 °C respectively for 30 min) or non-HS treatments. Cells and supernatants were separated, mixed in a combined array, and then exposed to 50 °C for 60 min and viable cells determined. For spores, D values (85 and 95 °C) were evaluated after 120 h. In most cases, supernatants from HS B. cereus cultures added to non-HS B. cereus cells caused their thermotolerance to increase (D 50 12.2–51.9) when compared to supernatants from non-HS cultures (D 50 7.4–21.7). While the addition of supernatants from HS and non-HS G. stearothermophilus cultures caused the thermotolerance of non-HS cells from B. cereus to decrease initially (D 50 3.7–7.1), a subsequent increase was detected in most cases (D 50 18–97.7). In most cases, supernatants from sporulating G. stearothermophilus added to sporulating cells of B. cereus caused the thermotolerance of B. cereus 4810 spores to decline, whereas that of B. cereus 14579 increased. This study clearly shows that metabolites in supernatants from either the same or different species (such as G. stearothermophilus) influence the thermotolerance of B. cereus. 相似文献
5.
Thais Russo-Abrahão Carolina Macedo Koeller Michael E. Steinmann Stephanie Silva-Rito Thaissa Marins-Lucena Michele Alves-Bezerra Naira Ligia Lima-Giarola Iron Francisco de-Paula Amaia Gonzalez-Salgado Erwin Sigel Peter Bütikofer Katia Calp Gondim Norton Heise José Roberto Meyer-Fernandes 《Journal of bioenergetics and biomembranes》2017,49(2):183-194
6.
The ion current to a cylindrical probe is considered with allowance for volume ionization, ion–neutral collisions, and the ion orbital moment. A model based on the molecular dynamics method and applicable in a wide range of plasma parameters (rp/λD= 0.01–100, ri/λD= 0.002–200, νi/ω0i= 0.01–0.05, and Ti/Te = 0?0.01) is proposed A convenient representation of the dependence of the relative ion current density on the Langmuir coefficient β2 and a technique for determining the plasma density from simulation results are offered. 相似文献
7.
Knowledge of the changes of soil properties and soil particle-size distribution (PSD) is important for quantifying soil quality and dynamics during natural succession. We applied multifractal theory to characterize the PSDs in five soil layers of nine croplands abandoned for less than 1 year, 2, 5, 7, 10, 15, 20, 30 and 35 years and evaluated the changes of soil organic carbon (SOC), total nitrogen (total N), total phosphorus (total P), soil texture and multifractal parameters [capacity dimension (D 0), entropy dimension (D 1), correlation dimension (D 2) and Hölder exponent of order zero (α 0)] during natural succession on the Loess Plateau of China. Rényi spectra (D q ) and singularity spectra f(α) characterized the PSDs well and sensitively reflected the changes of heterogeneity of the surface soil (0–20 cm) during natural succession. SOC, total N and clay contents and the multifractal parameters increased significantly by the late stage of succession, mostly in the topsoil (0–10 cm). Natural succession thus effectively improved the soil physicochemical properties on the Loess Plateau of China, even though it was time-consuming. SOC and total N contents decreased with depth throughout the natural succession, but the multifractal parameters were higher in the topsoil only in the late stage. D 1 and D 2 were strongly and positively correlated with SOC and total N contents in the surface layers and with fine particles in all layers, suggesting that D 1 and D 2 may be sensitive and practical indices for quantifying changes in soil properties and erosion. 相似文献
8.
Sublethal concentrations of chemical insecticides may cause changes in some behavioral characteristics of natural enemies such as functional responses. The residual effect of three synthetic insecticides including deltamethrin, fenvalerate and azadirachtin were studied on functional response of Habrobracon hebetor Say to Ephestia kuehniella Zeller larvae. Seven host densities (2, 4, 8, 16, 32, 64 and 96) were used during a 24 h period. The resulting data were appropriately fit to Type II functional response models in all treatments: (1) control (0.0916 h?1; and T h = 0.2011 h); (2) deltamethrin (a = 0.0839 h?1; and T h = 0.3560 h); (3) fenvalerate (a = 0.0808 h?1 and T h = 0.3623 h); and (4) azadirachtin (a = 0.0900 h?1 and T h = 0.2042 h). Maximum theoretical parasitism rate (T/T h ) was 119.34 estimated for control wasps. There was no significant difference between the values of attack rates (a and a + D a ) in all treatments while the handling time was statistically affected in female wasps treated with fenvalerate. Our findings will be useful in safe application of these insecticides in pest management programmes. 相似文献
9.
L M Silva M C Silva S M F A Silva R C Alves H A A Siqueira E J Marques 《Neotropical Entomology》2018,47(2):292-301
Bacillus thuringiensis (Berliner) bears essential characteristics in the control of insect pests, such as its unique mode of action, which confers specificity and selectivity. This study assessed cry gene contents from Bt strains and their entomotoxicity against Diatraea saccharalis (F.) and Diatraea flavipennella (Box) (Lepidoptera: Crambidae). Bioassays with Bt strains were performed against neonates to evaluate their lethal and sublethal activities and were further analyzed by PCR, using primers to identify toxin genes. For D. saccharalis and D. flavipennella, 16 and 18 strains showed over 30% larval mortality in the 7th day, respectively. The LC50 values of strains for D. saccharalis varied from 0.08 × 105 (LIIT-0105) to 4104 × 105 (LIIT-2707) spores + crystals mL?1. For D. flavipennella, the LC50 values of strains varied from 0.40 × 105 (LIIT-2707) to 542 × 105 (LIIT-2109) spores + crystals mL?1. For the LIIT-0105 strain, which was the most toxic to D. saccharalis, the genes cry1Aa, cry1Ab, cry1Ac, cry1B, cry1C, cry1D, cry1F, cry1I, cry2Aa, cry2Ab, cry8, and cry9C were detected, whereas for the strain LIIT-2707, which was the most toxic to D. flavipennella, detected genes were cry1Aa, cry1Ab, cry1Ac, cry1B, cry1D, cry1F, cry1I, cry2Aa, cry2Ab, and cry9. The toxicity data and toxin gene content in these strains of Bt suggest a great variability of activity with potential to be used in the development of novel biopesticides or as source of resistance genes that can be expressed in plants to control pests. 相似文献
10.
Anisa Mitra Pratap Kumar Mukhopadhyay Sumit Homechaudhuri 《Proceedings of the Zoological Society》2018,71(4):403-414
Five isocaloric (430 kcal 100 g?1), isonitrogenous (40% CP) experimental diets were formulated with different concentrations of Bacillus licheniformis fb11 probionts (isolated from the gut of Chitala chitala) viz. Control (without probionts), 5 × 104 CFU g?1 (D1), 5 × 105 CFU g?1 (D2), 5 × 106 CFU g?1 (D3), 5 × 107 CFU g?1 (D4), 5 × 108 CFU g?1 (D5) to evaluate its efficiency in C. chitala juvenile. The best growth performance, feed utilisation, specific α-amylase, total protease and lipase activity were observed with the diet D3 (P < 0.05). The lowest Presumptive Pseudomonas Count, Motile Aeromonad Count, Total Coliform Count was observed for D3 (P < 0.05) on 90th day of trial. Two uppermost values were achieved in case of crude protein for D3 and D2 (P > 0.05). The highest lipid content (12.12 ± 0.4 g 100 g?1) was found for D5 (P < 0.05). The highest gross energy (18.75 ± 0.21 MJ 100 g?1) of carcass was recorded for D3. Thus B. licheniformis fb11 at the concentration 5 × 106 CFU g?1 as probiotic supplement promoted growth, digestion in C. chitala juvenile significantly by modulating intestinal microflora. 相似文献
11.
Willian Robert Gomes Paula Pícoli Devóz Marília Ladeira Araújo Bruno Lemos Batista Fernando BarbosaJr. Gustavo Rafael Mazzaron Barcelos 《Biological trace element research》2017,178(1):29-35
Lead (Pb) is a toxic metal, frequently associated with occupational exposure, due to its widespread use in industry and several studies have shown high Pb levels in workers occupationally exposed to the metal. The aim of this study was to evaluate the influence of milk and dairy products (MDP) on Pb levels in blood (B-Pb), plasma (P-Pb), and urine (U-Pb), in workers from automotive battery industries in Brazil. The study included 237 male workers; information concerning diet and lifestyle were gathered through a questionnaire, and B-Pb, P-Pb, and U-Pb were determined by ICP-MS. Mean B-Pb, P-Pb, and U-Pb were 21 ± 12, 0.62 ± 0.73 μg/dL, and 39 ± 47 μg/g creatinine, respectively. Forty three percent of participants declared consuming ≤3 portions/week of MDP (classified as low-MDP intake), while 57% of individuals had >3portions/week of MDP (high-MDP intake). B-Pb and P-Pb were correlated with working time (r s = 0.21; r s = 0.20; p < 0.010). Multivariable linear regressions showed a significant influence of MDP intake on B-Pb (β = ?0.10; p = 0.012) and P-Pb (β = ?0.16; p < 0.010), while no significance was seen on U-Pb. Our results suggest that MDP consumption may modulate Pb levels in individuals highly exposed to the metal; these findings may be due to the Pb-Ca interactions, since the adverse effects of Pb are partially based on its interference with Ca metabolism and proper Ca supplementation may help to reduce the adverse health effects induced by Pb exposure. 相似文献
12.
Ho-Sang Lee Z-Hun Kim Hanwool Park Choul-Gyun Lee 《Bioprocess and biosystems engineering》2016,39(5):815-823
Lumostatic operation was applied for efficient astaxanthin production in autotrophic Haematococcus lacustris cultures using 0.4-L bubble column photobioreactors. The lumostatic operation in this study was performed with three different specific light uptake rates (q e) based on cell concentration, cell projection area, and fresh weight as one-, two- and three-dimensional characteristics values, respectively. The q e value from the cell concentration (q e1D) obtained was 13.5 × 10?8 μE cell?1 s?1, and the maximum astaxanthin concentration was increased to 150 % compared to that of a control with constant light intensity. The other optimum q e values by cell projection area (q e2D) and fresh weight (q e3D) were determined to be 195 μE m?2 s?1 and 10.5 μE g?1 s?1 for astaxanthin production, respectively. The maximum astaxanthin production from the lumostatic cultures using the parameters controlled by cell projection area (2D) and fresh weight (3D) also increased by 36 and 22 % over that of the controls, respectively. When comparing the optimal q e values among the three different types, the lumostatic cultures using q e based on fresh weight showed the highest astaxanthin productivity (22.8 mg L?1 day?1), which was a higher level than previously reported. The lumostatic operations reported here demonstrated that more efficient and effective astaxanthin production was obtained by H. lacustris than providing a constant light intensity, regardless of which parameter is used to calculate the specific light uptake rate. 相似文献
13.
Ranya El-Bakatoushi 《Plant Molecular Biology Reporter》2017,35(4):431-441
This paper identifies the potential molecular markers predicting the impact of nTiO2 on plants and explores the new statistical correlations between the biomarkers and growth parameters. The quantitative mRNA expression of the three genes involved in DNA mismatch repair (MLH1) and cell division (PCNA1 and PCNA2) in Zea mays and Triticum aestivum seedlings were related to the growth parameters measured in response to five nTiO2 treatments. The results indicated that the higher concentrations were harmless to Z. mays but not to T. aestivum. nTiO2 treatments increased the total protein levels in both species and significantly inhibited the percentage of DPPH radical scavenging in Z. mays compared with T. aestivum seedlings. The exposure to both 50 μg/ml and 30 μg/ml concentrations of nTiO2 significantly induced the expression of MLH1 and PCNA1 genes in both species; however, the exposure to 30 μg/ml of nTiO2 also significantly induced the expression of PCNA2 genes in T. aestivum. The exposure to 50, 70 and 140 μg/ml significantly inhibited the expression of PCNA2 in both species, while 70 and 140 μg/ml repressed the expression of MLH1 and PCNA1 in the seedlings of Z. mays. The induction and repression of the expression of the three genes were correlated with some growth parameters and biological indices in both species. This key finding suggests that the above genes may play a vital role in mediating plant stress response to nTiO2 and could be used as sensitive molecular biomarkers indicative of the oxidative stress of nTiO2 exposure. 相似文献
14.
Ildar I. Mustakhimov Olga N. Rozova Natalia P. Solntseva Valentina N. Khmelenina Alexander S. Reshetnikov Yuri A. Trotsenko 《Antonie van Leeuwenhoek》2017,110(3):375-386
Aerobic bacteria utilizing methane as the carbon and energy source do not use sugars as growth substrates but possess the gene coding for glucokinase (Glk), an enzyme converting glucose into glucose 6-phosphate. Here we demonstrate the functionality and properties of Glk from an obligate methanotroph Methylomicrobium alcaliphilum 20Z. The recombinant Glk obtained by heterologous expression in Escherichia coli was found to be close in biochemical properties to other prokaryotic Glks. The homodimeric enzyme (2 × 35 kDa) catalyzed ATP-dependent phosphorylation of glucose and glucosamine with nearly equal activity, being inhibited by ADP (K i = 2.34 mM) but not affected by glucose 6-phosphate. Chromosomal deletion of the glk gene resulted in a loss of Glk activity and retardation of growth as well as in a decrease of intracellular glycogen content. Inactivation of the genes encoding sucrose phosphate synthase or amylosucrase, the enzymes involved in glycogen biosynthesis via sucrose as intermediate, did not prevent glycogen accumulation. In silico analysis revealed glk orthologs predominantly in methanotrophs harboring glycogen synthase genes. The data obtained suggested that Glk is implicated in the regulation of glycogen biosynthesis/degradation in an obligate methanotroph. 相似文献
15.
The coccinellid beetle Anovia punica Gordon (Coleoptera: Coccinellidae: Noviini) is an important predator of the Colombian fluted scale, Crypticerya multicicatrices Kondo & Unruh (Hemiptera: Monophlebidae). In order to gather information on the biological traits of A. punica, we conducted a series of studies, including of the developmental time of each life history stage, estimation of life table parameters, and predation rates under laboratory conditions [25.1 ± 1.6°C, with 70.5 ± 7.3% RH, and natural light regime, approx. 12:12 (L:D) h]. Developmental stages of A. punica were categorized as follows: egg stage, four larval instars, prepupal instar, pupal instar, and adult. Developmental time from egg to adult emergence averaged 29.41 ± 1.85 days, and 47.6% of the eggs developed to adulthood. Female and male survival was 94.42 and 90 days, respectively. Life table parameters show that one female of A. punica is replaced by 86 females (R 0), the intrinsic growth rate (r m ) was 0.1115, the average generation time (T) was 40 days, and the doubling time (D t ) was 6.2 days. The life table parameters suggest that A. punica can be used as a potential predator of C. multicicatrices and, more importantly, provided baseline information for a mass-rearing protocol. This is the first detailed study on the biology of A. punica that reports the potential of this predator as a biological control agent for scale insects of the tribe Iceryini. 相似文献
16.
Evgeny V. Esin Alyona I. Nikiforova Elena V. Shulgina Ksenia V. Metal’nikova Alexandra V. Novosadova Dmitry V. Zlenko Grigorii N. Markevich Vsevolod N. Leman 《Hydrobiologia》2018,806(1):237-250
Knowledge of larval dispersal and connectivity in coral reef species is crucial for understanding population dynamics, resilience, and evolution of species. Here, we use ten microsatellites and one mitochondrial marker (cytochrome b) to investigate the genetic population structure, genetic diversity, and historical demography of the powder-blue tang Acanthurus leucosternon across more than 1000 km of the scarcely studied Eastern African region. The global AMOVA results based on microsatellites reveal a low but significant F ST value (F ST = 0.00252 P < 0.001; D EST = 0.025 P = 0.0018) for the 336 specimens sampled at ten sample sites, while no significant differentiation could be found in the mitochondrial cytochrome b dataset. On the other hand, pairwise F ST, PCOA, and hierarchical analysis failed to identify any genetic breaks among the Eastern African populations, supporting the hypothesis of genetic homogeneity. The observed genetic homogeneity among Eastern African sample sites can be explained by the lengthy post-larval stage of A. leucosternon, which can potentiate long-distance dispersal. Tests of neutrality and mismatch distribution signal a population expansion during the mid-Pleistocene period. 相似文献
17.
Paramecium tetraurelia expresses four types of arginine kinase (AK1–AK4). In a previous study, we showed that AK3 is characterized by typical arginine substrate inhibition, where enzymatic activity markedly decreases near a concentration of 1 mM of arginine substrate. This is in sharp contrast to the three other AK types, which obey the Michaelis–Menten reaction curve. Since cellular arginine concentration in another ciliate Tetrahymena is estimated to be 3–15 mM in vivo, Paramecium AK3 likely functions in conditions that are strongly affected by substrate inhibition. The purpose of this work is to find some novel aspect on the kinetic mechanism of the substrate inhibition of Paramecium AK3 enzyme. Substrate inhibition kinetics for AK3 were analyzed using three models and their validity were evaluated with three static parameters (R2, AICc, and Sy.x). The most accurate model indicated that not only ES but also the SES complex reacts to form products, the latter being the complex with two substrates in the active center. The maximum reaction rate for the SES complex, VmaxSES?=?30.4 µmol Pi/min/mg protein, was one-eighth of the ES complex, VmaxES?=?241.7. The dissociation constant for the SES complex (KiSES: 0.34 mM) was two times smaller than that of the ES complex (KsES: 0.61 mM), suggesting that after the primary binding of the arginine substrate (ES complex formation), the binding of a second arginine to the secondarily induced inhibitory site is accelerated to form an SES complex with a lower VmaxSES. The same kinetics were used for the S79A, S80A, and V81A mutants. The results indicate that the S79 residue is significantly involved in the process of binding the second arginine substrate. Herein, the KiSES value was ten times (3.62 mM) the value for the wild-type (0.34 mM), weakening substrate inhibition. In contrast, VmaxES and VmaxSES values for the mutants decreased by one-third, except for the VmaxSES of the S79A mutant, which had a value that was comparable with the value for the wild-type. 相似文献
18.
Wageha A. Awad Alina Smorodchenko Claudia Hess Jörg R. Aschenbach Andor Molnár Károly Dublecz Basel Khayal Elena E. Pohl Michael Hess 《Applied microbiology and biotechnology》2015,99(15):6431-6441
Although a high number of chickens carry Campylobacter jejuni, the mechanistic action of colonization in the intestine is still poorly understood. The current study was therefore designed to investigate the effects of C. jejuni on glucose uptake, amino acids availability in digesta, and intracellular calcium [Ca2+]i signaling in the intestines of broiler chickens. For this, we compared: control birds (n?=?60) and C. jejuni-infected birds (n?=?60; infected orally with 1?×?108 CFU of C. jejuni NCTC 12744 at 14 days of age). Our results showed that glucose uptake was reduced due to C. jejuni infection in isolated jejunal, but not in cecal mucosa at 14 days postinfection (dpi). The decrease in intestinal glucose absorption coincided with a decrease in body weight gain during the 2-week post-infectious period. A reduction in the amount of the amino acids (serine, proline, valine, leucine, phenylalanine, arginine, histidine, and lysine) in ileal digesta of the infected birds at 2 and/or 7 dpi was found, indicating that Campylobacter utilizes amino acids as a carbon source for their multiplication. Applying the cell-permeable Ca2+ indicator Fluo-4 and two-photon microscopy, we revealed that [Ca2+]i was increased in the jejunal and cecal mucosa of infected birds. The muscarinic agonist carbachol induced an increase in [Ca2+]i in jejunum and cecum mucosa of control chickens, a response absent in the mucosa of infected chickens, demonstrating that the modulation of [Ca2+]i by Campylobacter might be involved in facilitating the necessary cytoskeletal rearrangements that occur during the bacterial invasion of epithelial cells. In conclusion, this study demonstrates the multifaceted interactions of C. jejuni with the gastrointestinal mucosa of broiler chickens. For the first time, it could be shown that a Campylobacter infection could interfere with intracellular Ca2+ signaling and nutrient absorption in the small intestine with consequences on intestinal function, performance, and Campylobacter colonization. Altogether, these findings indicate that Campylobacter is not entirely a commensal and can be recognized as an important factor contributing to an impaired chicken gut health. 相似文献
19.
20.
In this work, six (A–F) nitramino (–NHNO2)-substituted ditetrazole 2-N-oxides with different bridging groups (–CH2–, –CH2–CH2–, –NH–, –N=N–, and –NH–NH–) were designed. The six compounds were based on the parent compound tetrazole 2-N-oxide, which possesses a high oxygen balance and high density. The structure, heat of formation, density, detonation properties (detonation velocity D and detonation pressure P), and the sensitivity of each compound was investigated systematically via density functional theory, by studying the electrostatic potential, and using molecular mechanics. The results showed that compounds A–F all have outstanding energetic properties (D: 9.1–10.0 km/s; P: 38.0–46.7 GPa) and acceptable sensitivities (h 50: 28–37 cm). The bridging group present was found to greatly affect the detonation performance of each ditetrazole 2-N-oxide, and the compound with the –NH–NH– bridging group yielded the best results. Indeed, this compound (F) was calculated to have comparable sensitivity to the famous and widely used high explosive 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), but with values of D and P that were about 8.7% and 19.4% higher than those for HMX, respectively. The present study shows that tetrazole 2-N-oxide is a useful parent compound which could potentially be used in the design of new and improved high-energy compounds to replace existing energetic compounds such as HMX. 相似文献