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- W832333057 endingPage "159" @default.
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- W832333057 abstract "In this study the tautomerism of 1H-imidazole-4,5-tetrazole (HIT) are investigated in liquid and gas phases using density functional theory. The intramolecular hydrogen bond proves to be the key factor for the stability and the chemical properties of the tautomers. Boltzmann population analysis shows that the probability for the existence of the most stable tautomers is prominent in both gas and liquid phases. The dipole moment of all the tautomers increases with increase in polarity of the medium considered. 15N NMR and 13C NMR chemical shift along with MESP predict that the nitrogen atoms in both tetrazole and imidazole rings are excellent metal coordination sites. The pKa value predicts that the tautomers to be acidic in nature. A linear relationship between the redox potential and the ionization potential shows that all the tautomers tend to lose electrons, hence can coordinate with metals strongly." @default.
- W832333057 created "2016-06-24" @default.
- W832333057 creator A5015806989 @default.
- W832333057 creator A5064122030 @default.
- W832333057 creator A5090602919 @default.
- W832333057 date "2015-09-01" @default.
- W832333057 modified "2023-09-24" @default.
- W832333057 title "DFT study on the tautomerism of organic linker 1H-imidazole-4,5-tetrazole (HIT)" @default.
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- W832333057 doi "https://doi.org/10.1016/j.comptc.2015.06.022" @default.
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