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Evaluation of MINDO /3 calculated structures. III. Saturated acyclic compounds with chlorine, nitrogen, oxygen, or sulfur
Author(s) -
McManus Samuel P.,
Smith Maurice R.,
Shafer Steven G.
Publication year - 1982
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.540030215
Subject(s) - mindo , heteroatom , branching (polymer chemistry) , chemistry , chlorine , chlorine atom , sulfur , alkyl , nitrogen , computational chemistry , oxygen atom , organic chemistry , medicinal chemistry , molecule
Fifty‐one structures have been calculated by the MINDO /3 method to evaluate the errors introduced by branching and by the presence of the heteroatom. The structures are evaluated by comparisons which reveal that the calculated Δ H f values reflect a bias because of the presence of the heteroatom. With two carbons or more in a chain attached to a heteroatom group, a linear relationship exists which makes possible the calculation of reasonably accurate Δ H f values for unbranched alcohols, primary or secondary amines, ethers, thioethers, thiols, and alkyl chlorides. Branching errors do not seem to be linearly related among the systems. Some errors in calculations of geometries are also discussed.