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Comparative semiempirical calculations of tetrazole derivatives (1992)

Ivashkevich, O. A. ; Gaponik, P. N. ; Koren, A. O. ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 43 (1992), S. 813-826

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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, AM1 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.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560430608

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