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MNDO calculations for compounds containing aluminum and boron
Author(s) -
Davis L. P.,
Guidry R. M.,
Williams J. R.,
Dewar M. J. S.,
Rzepa H. S.
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020412
Subject(s) - mndo , parametrization (atmospheric modeling) , aluminium , molecule , boron , computational chemistry , molecular orbital , chemistry , materials science , organic chemistry , physics , quantum mechanics , radiative transfer
Parametrization of MNDO for aluminum and comparisons of calculated molecular properties with experimental values indicate the general usefulness of MNDO to study aluminum‐containing compounds. Although results are not as good as for molecules containing only C, H, N, and O, they are nevertheless accurate enough to be useful, especially when predictive biases noted in this article are considered. Inclusion of the d orbital in the MNDO scheme may improve the aluminum results. Results for boron‐containing molecules not previously reported are also reported in this article.