Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution
Science Innovation
Volume 3, Issue 6, December 2015, Pages: 127-134
Received: Jun. 18, 2015; Accepted: Jun. 29, 2015; Published: Oct. 28, 2015
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Authors
Zeinab Dalirnasab, Department of Chemistry, Faculty of science, Kangan Payam Noor University, Kangan, Iran
Zeinab Suri, Department of Chemistry, Faculty of science, Khorramabad Payam Noor University, Khorramabad, Iran
Sudabeh Dalirnasab, Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran
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Abstract
The tautomeric equilibrium of 2-azido-1, 3,4-thiadiazole and [1,3,4] thiadiazolo [3,2-e] tetrazole derivatives (5-H, 5-F, 5-Cl, 5-CH3, 5-CH2CH3, 5-NO2, 5-CN) has been investigated using HF, B3LYP and MP2 level of calculation with the 6-311G (d, p) in the gas phase and solution with full geometry optimization. The calculation results demonstrate 2-azido-1, 3, 4-thiadiazole derivatives are more stable. In addition variation of dipole moments, charges on atoms, HOMO, LUMO and the interfrontier molecular orbital energy gap are studied.
Keywords
2-Azido-1, 3, 4-Thiadiazole, [1, 3, 4]Thiadiazolo[3,2-E]Tetrazole, Tautomerism,Polarizable Continuum Model (PCM), Tautomerism, Density Functional Theory (DFT)
To cite this article
Zeinab Dalirnasab, Zeinab Suri, Sudabeh Dalirnasab, Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution, Science Innovation. Vol. 3, No. 6, 2015, pp. 127-134. doi: 10.11648/j.si.20150306.21
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