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Comparative semiempirical calculations of tetrazole derivatives
Author(s) -
Ivashkevich O. A.,
Gaponik P. N.,
Koren A. O.,
Bubel O. N.,
Fronchek E. V.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560430608
Subject(s) - mndo , tetrazole , protonation , computational chemistry , dipole , standard enthalpy of formation , chemistry , charge (physics) , physics , stereochemistry , organic chemistry , molecule , quantum mechanics , ion
Heats of formation, protonation energies, charge distributions, dipole moments, and geometrical structures of thirty‐two 1‐, 2‐, 1,5‐, and 2,5‐substituted tetrazoles have been investigated by different semiempirical SCF MO calculations. MNDO and, in some cases, AM 1 methods are the most acceptable for tetrazole derivatives. A number of linear correlations between available experimental data and the calculated energies and charge characteristics have been established. © 1992 John Wiley & Sons, Inc.