Email this article Quantum chemical studies of azoles 9. Tetrazole halogenation according to the elimination—addition scheme without preliminary formation of N-protonated azolium salts
- Authors: Belen’kii L.I.1, Subbotin A.N.1, Chuvylkin N.D.1
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Affiliations:
- N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
- Issue: Vol 65, No 11 (2016)
- Pages: 2578-2582
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/239271
- DOI: https://doi.org/10.1007/s11172-016-1621-7
- ID: 239271
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Abstract
Thermodynamic characteristics of electrophilic substitution reactions of 1H-tetrazole and 2H-tetrazole proceeding by the elimination—addition scheme with F+, Cl+, and Br+ as model cations were compared using the results of DFT/B3LYP/6-31G(d,p) quantum chemical calculations carried out with inclusion of specific solvation effects. Possible reasons for lower reactivity (based on the results of calculations) of 2H-tetrazole compared to that of 1H-isomer are discussed.
About the authors
L. I. Belen’kii
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Author for correspondence.
Email: libel31@mail.ru
Russian Federation, 47 Leninsky prosp., Moscow, 119991
A. N. Subbotin
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: libel31@mail.ru
Russian Federation, 47 Leninsky prosp., Moscow, 119991
N. D. Chuvylkin
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: libel31@mail.ru
Russian Federation, 47 Leninsky prosp., Moscow, 119991
