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Tabtimsai C Keawwangchai S Wanno B Ruangpornvisuti V 《Journal of molecular modeling》2012,18(1):351-358
The adsorption of NO2, NH3, H2O, CO2 and H2 gases on the undoped, Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes (SWCNTs) were studied using density
functional method. The adsorptions of these five gases on the Zn–, Pd– and Os–doped SWCNTs are obviously stronger than on
the undoped SWCNT and their adsorption abilities are in the same order: NO2 > NH3 > H2O > CO2 > H2. Adsorption energies for all the studied gases on the undoped, Zn–, Pd– and Os–doped SWCNTs computed at the B3LYP/LanL2DZ
level are reported. 相似文献
2.
Nongnit Morakot Wandee Rakrai Somchai Keawwangchai Chatthai Kaewtong Banchob Wanno 《Journal of molecular modeling》2010,16(1):129-136
The thiourea based receptor containing naphthalene groups (1), has been successfully designed and synthesized for application as an oxalate receptor. A density functional theory at B3LYP/6-31G(d,p)
level of theory has been applied to predict the binding ability between 1 and selected anions, i.e., oxalate, malonate, succinate, glutarate, dihydrogen phosphate, and hydrogen sulphate. Calculation results point out that
receptor 1 shows the strongest interaction to oxalate ion with the binding free energy of 172.48 kcal mol−1. The recognition ability of 1 to the selected anions has been also investigated by means of the absorption and emission techniques. Experimental results
are in excellent agreement with the calculation data in which receptor 1 shows highly selective for oxalate ion over the other anions with logβ of 3.82 (0.02) M−1 by means of the size of binding cavity.
相似文献
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Tasawan Keawwangchai Banchob Wanno Nongnit Morakot Somchai Keawwangchai 《Journal of molecular modeling》2013,19(10):4239-4249
Two BODIPY derivatives for Cu2+ ion chemosensors containing 4-[2-(diethylamino)-2-oxoethoxy]phenyl (BDP1) and 3,4-bis[2-(diethylamino)-2-oxoethoxy]phenyl (BDP2) were synthesized by coupling appropriate N,N-diethyl-2-(4-formylphenoxy)acetamide and 2,4-dimethylpyrrole moieties in the presence of trifluoroacetic acid and anhydrous dichloromethane at room temperature. The binding abilities between these chemosensors and 50 equivalents of Na+, K+, Ag+, Ca2+, Fe2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+ and Pb2+ ions were studied using UV-vis and fluorescence spectrophotometry. The results show that, compared to other ions, both the UV-vis absorption and fluorescence emission intensity of BDP2 decreased dramatically when Cu2+ ion was added. To explain this behavior, ab initio quantum chemical calculations were performed using correlated second-order Møller-Plesset perturbation theory (MP2/LanL2DZ). The calculated orbital energies indicated that the decrease in UV-vis absorption intensity and the quenching of fluorescene emission were due to the single-electron reduction of Cu2+ to Cu+ ion. Figure
Optimized structure, fluorescent spectra, frontier orbital energy diagrams and electron-transfer paths in receptor BDP2 before and after attachment to Cu2+ ion 相似文献
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Tabtimsai C Keawwangchai S Nunthaboot N Ruangpornvisuti V Wanno B 《Journal of molecular modeling》2012,18(8):3941-3949
The adsorptions of hydrogen molecule of the Fe?-?doped pristine and Stone?-?Wales defected armchair (5,5) single?-?walled carbon nanotubes (SWCNTs) compared with the pristine SWCNT were investigated by using the density functional theory at the B3LYP/LanL2DZ level. The doping of Fe atom into SWCNTs occurring via an exothermic process was found. The adsorptions of hydrogen molecule on the Fe?-?doped structures of either perfect or SW defected SWCNTs are stronger than on their corresponding undoped structures. The structural and electronic properties of the pristine and SW defected SWCNTs, their Fe?-?doped structures and their hydrogen molecule adsorptions are reported. 相似文献
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Tasawan Keawwangchai Nongnit Morakot Banchob Wanno 《Journal of molecular modeling》2013,19(3):1435-1444
Two BODIPY derivative sensors for metal ion recognition containing 10-(4-hydroxyphenyl) (L1) and 10-(3,4-dihydroxyphenyl) (L2) were synthesized in a one-pot reaction of benzaldehyde derivative and 2,4-dimethylpyrrole in the presence of trifluoroacetic acid as catalyst. The binding abilities between these sensors and 50 equivalents of Na+, K+, Ag+, Ca2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Pb2+, Al3+ and Cr3+ ions were studied using UV–vis and fluorescent spectroscopic methods. Of all the metal ions tested, Al3+ ion showed the greatest decrease in intensity in the spectra of the sensors, and therefore Al3+ ion forms the strongest complex. The binding abilities of BODIPY receptors with Na+, Ag+, Ca2+, Co2+, Ni2+, Cu2+, Zn2+ and Al3+ ions were also investigated using density functional theory (DFT) calculations at B3LYP/LanL2DZ theoretical level. The calculated results point to the same conclusion. DFT calculations also provided the HOMO–LUMO energy levels, which can explain the spectrum change upon complexation. Figure
Graphical structure, fluorescent spectra, frontier orbital energy diagrams and electron-transfer paths in sensor L1, and after attachment with Al3+ ion. 相似文献
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