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Evaluation of MINDO/3 calculations in simple amides, ureas, and heterocycles of biological interest

✍ Scribed by J. A. Defina; P. R. Andrews

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 598 KB
Volume: 18
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560180313

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✦ Synopsis

Abstract

The performance of the MINDO/3 method has been evaluated in simple heteroatomic molecules that are representative of several important biological systems. Molecular geometries are accurate to within 0.04 Å for bond lengths, and 3° for most bond angles. Dipole moments and charge distributions are estimated satisfactorily, and ionization potentials are predicted to an accuracy of 0.5 eV. The method is less accurate in estimating the ionization of some upper level σ orbitals. The overall evaluation shows that MINDO/3 provides a good description of the geometries and electronic properties of the molecules studied. The results of MINDO/3 calculations in several other chemical systems are also reviewed.

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