Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution

Zeinab Dalirnasab; Zeinab Suri; Sudabeh Dalirnasab

doi:doi:10.11648/j.si.20150306.21

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Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution

Zeinab Dalirnasab, Zeinab Suri, Sudabeh Dalirnasab

Published in Science Innovation (Volume 3, Issue 6)

Received: 18 June 2015 Accepted: 29 June 2015 Published: 28 October 2015

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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.

Published in	Science Innovation (Volume 3, Issue 6)
DOI	10.11648/j.si.20150306.21
Page(s)	127-134
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2015. Published by Science Publishing Group

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)

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APA Style

Zeinab Dalirnasab, Zeinab Suri, Sudabeh Dalirnasab. (2015). Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution. Science Innovation, 3(6), 127-134. https://doi.org/10.11648/j.si.20150306.21

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ACS Style

Zeinab Dalirnasab; Zeinab Suri; Sudabeh Dalirnasab. Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution. Sci. Innov. 2015, 3(6), 127-134. doi: 10.11648/j.si.20150306.21

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AMA Style

Zeinab Dalirnasab, Zeinab Suri, Sudabeh Dalirnasab. Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution. Sci Innov. 2015;3(6):127-134. doi: 10.11648/j.si.20150306.21

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@article{10.11648/j.si.20150306.21,
  author = {Zeinab Dalirnasab and Zeinab Suri and Sudabeh Dalirnasab},
  title = {Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution},
  journal = {Science Innovation},
  volume = {3},
  number = {6},
  pages = {127-134},
  doi = {10.11648/j.si.20150306.21},
  url = {https://doi.org/10.11648/j.si.20150306.21},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.si.20150306.21},
  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.},
 year = {2015}
}

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TY  - JOUR
T1  - Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution
AU  - Zeinab Dalirnasab
AU  - Zeinab Suri
AU  - Sudabeh Dalirnasab
Y1  - 2015/10/28
PY  - 2015
N1  - https://doi.org/10.11648/j.si.20150306.21
DO  - 10.11648/j.si.20150306.21
T2  - Science Innovation
JF  - Science Innovation
JO  - Science Innovation
SP  - 127
EP  - 134
PB  - Science Publishing Group
SN  - 2328-787X
UR  - https://doi.org/10.11648/j.si.20150306.21
AB  - 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.
VL  - 3
IS  - 6
ER  -

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Author Information

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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APA Style

Zeinab Dalirnasab, Zeinab Suri, Sudabeh Dalirnasab. (2015). Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution. Science Innovation, 3(6), 127-134. https://doi.org/10.11648/j.si.20150306.21

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ACS Style

Zeinab Dalirnasab; Zeinab Suri; Sudabeh Dalirnasab. Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution. Sci. Innov. 2015, 3(6), 127-134. doi: 10.11648/j.si.20150306.21

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AMA Style

Zeinab Dalirnasab, Zeinab Suri, Sudabeh Dalirnasab. Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution. Sci Innov. 2015;3(6):127-134. doi: 10.11648/j.si.20150306.21

Copy | Download

@article{10.11648/j.si.20150306.21,
  author = {Zeinab Dalirnasab and Zeinab Suri and Sudabeh Dalirnasab},
  title = {Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution},
  journal = {Science Innovation},
  volume = {3},
  number = {6},
  pages = {127-134},
  doi = {10.11648/j.si.20150306.21},
  url = {https://doi.org/10.11648/j.si.20150306.21},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.si.20150306.21},
  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.},
 year = {2015}
}

Copy | Download

TY  - JOUR
T1  - Tautomerism of 2-Azido-1, 3, 4-Thiadiazole Studied by Theoretical Methods in Gas Phase and Solution
AU  - Zeinab Dalirnasab
AU  - Zeinab Suri
AU  - Sudabeh Dalirnasab
Y1  - 2015/10/28
PY  - 2015
N1  - https://doi.org/10.11648/j.si.20150306.21
DO  - 10.11648/j.si.20150306.21
T2  - Science Innovation
JF  - Science Innovation
JO  - Science Innovation
SP  - 127
EP  - 134
PB  - Science Publishing Group
SN  - 2328-787X
UR  - https://doi.org/10.11648/j.si.20150306.21
AB  - 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.
VL  - 3
IS  - 6
ER  -

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