The molecular structures of 11-methyl and 1,12-dimethylbenz[a]anthracene: purely theoretical semi-empirical AM1 calculations are able to predict accurate structures of these polycyclic hydrocarbons.
Semi-empirical self consistent field calculations are reported on 11-methyl and 1,12-dimethylbenz[a]anthracene using the AM1 method. Comparison of the results of complete geometry optimizations with experimental X-ray structures shows that it is now possible to compute the structure of these large molecules with errors in bond lengths of less than 0.02 A and in bond angles of less than 1.5 degrees.
Thomson
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Department of Chemistry, University of St Andrews, UK.
D001551:Benz(a)Anthracenes; D008956:Models, Chemical; D015394:Molecular Structure
D001551:Benz(a)Anthracenes