Relationship between Mutagenicity of Heterocyclic Aromatic Amines and Stability of Their DNA Adducts: A Study by Semi-empirical Molecular Orbital Method

We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron–sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.

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Studies of Magic Numbers of Y-Aromaticity Using a Semi-Empirical Molecular Orbital Method

Journal of Computer Aided Chemistry ◽

10.2751/jcac.20.18 ◽

2019 ◽

Vol 20 (0) ◽

pp. 18-22

Author(s):

Takayuki Ohmae

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Magic Numbers ◽

Molecular Orbital Method ◽

Semi Empirical

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Calculation of the State Energies of Benzaldehyde. I. Semi-Empirical Molecular Orbital Method

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.37.1224 ◽

1964 ◽

Vol 37 (8) ◽

pp. 1224-1227 ◽

Cited By ~ 6

Author(s):

K\={o}z\={o} Inuzuka ◽

Toshio Yokota

Keyword(s):

Molecular Orbital ◽

The State ◽

Orbital Method ◽

Molecular Orbital Method ◽

Semi Empirical

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Theoretical studies of model compounds of lathyrane-type diterpenes

Canadian Journal of Chemistry ◽

10.1139/v03-171 ◽

2004 ◽

Vol 82 (1) ◽

pp. 11-18 ◽

Cited By ~ 1

Author(s):

Yukimasa Terada ◽

Tomoo Matsuura ◽

Yukari Mori ◽

Shosuke Yamamura

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Theoretical Calculations ◽

Membered Ring ◽

Orbital Method ◽

Methyl Groups ◽

Molecular Orbital Method ◽

Stable Conformation ◽

Semi Empirical

The conformation of the 11-membered ring of the lathyrane skeleton has been investigated using NMR spectra and theoretical calculations. Some other skeletons, such as jatrophane, jatrapholane, and tigliane, seem to be derived from this framework, and the conformation is important in connection with the configuration of the resultant diterpenes. The conformation of lathyrane is principally defined by the orientation of the two methyl groups; namely, the methyl groups on C1 and C6 directed above or below the ring plane. Theoretical calculations revealed that the predominant conformation is altered depending on the oxygen functional groups on the ring. As far as the bond lengths, bond angles, and dihedral angles are concerned, all calculation methods afforded reasonable results. In contrast, as regards conformational stability, only the ab initio molecular orbital method (RHF/6-31G*) predicted the most stable conformation, consistent with NOE experiments. On the other hand, the stable conformations predicted by the ab initio method (RHF/STO-3G), the semi-empirical molecular orbital method (MOPAC(PM3)), and the molecular mechanics calculations (MM3) did not necessarily agree with the conformers suggested by the NOE experiments.Key words: ab initio MO, semi-empirical MO, molecular mechanics, 11-membered ring conformation, NOE.

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