Collect. Czech. Chem. Commun. 2002, 67, 314-324

Theoretical Justification of the Different Stages of Transformation of 1(3,6)-Phenanthrena-4-(1,4)-benzenacyclohexaphane-2,5-diene to Coronene

Maria J. Rioseras-Garcia and Jose M. Hernando-Huelmo*

Departamento de Química Física, Universidad de Valladolid, 47005-Valladolid, Spain


A theoretical study of the molecule 1(3,6)-phenanthrena-4-(1,4)-benzenacyclohexaphane-2,5-diene and of all intermediates of its transformation to coronene has been preformed using the AM1 method. Geometric parameters of the compounds are compared with the goal of confirming the experimental reaction pathway. Possible interconversions of the most probable compounds are also explored.

Keywords: AM1 method; Semiempirical calculations; Reaction mechanism; Annulenes; Coronene; Benzoannulenes; Cyclophanes.

References: 28 live references.