A comparison of calculated and experimental geometries for crowded polycyclic aromatic hydrocarbons and their metabolites


Journal Article (Review)

It has become useful to consider the subclass of PAHs with a crowded bay region because of similar biological activity within the subclass. Crowding in the bay region of a polycyclic aromatic hydrocarbon results in a twisted molecular geometry. The purpose of this study is to help gauge the utility of various computational methods for determining the molecular geometry of molecules in this subclass and their metabolites. The results from semi-empirical methods AMI and PM3, ab initio Hartree-Fock methods and density functional methods will be compared to experimentally determined geometries for crowded PAHs. It will be seen that excellent geometries for all local minimum energy structures are obtained from semi-empirical methods. More exact and computationally extensive methods yield equivalent or somewhat better results only with good basis sets. However, methods disagree on the relative energies of the isomers of diol-epoxides.

Full Text

Duke Authors

Cited Authors

  • Little, SB; Rabinowitz, JR; Wei, P; Yang, W

Published Date

  • January 1, 1999

Published In

Volume / Issue

  • 1999 / 14-15

Start / End Page

  • 53 - 61

International Standard Serial Number (ISSN)

  • 1040-6638

Digital Object Identifier (DOI)

  • 10.1080/10406639908019111

Citation Source

  • Scopus