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

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.

DOI 10.11648/j.si.20150306.21
Published in Science Innovation (Volume 3, Issue 6, December 2015)
Page(s) 127-134
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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), 2024. 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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Author Information
  • Department of Chemistry, Faculty of science, Kangan Payam Noor University, Kangan, Iran

  • Department of Chemistry, Faculty of science, Khorramabad Payam Noor University, Khorramabad, Iran

  • Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran

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    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://download.sciencepg.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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