Theoretical Justification of the Different Stages of Transformation of 1(3,6)-Phenanthrena-4-(1,4)-benzenacyclohexaphane-2,5-diene to Coronene
-
Published:2002
Issue:3
Volume:67
Page:314-324
-
ISSN:0010-0765
-
Container-title:Collection of Czechoslovak Chemical Communications
-
language:en
-
Short-container-title:Collect. Czech. Chem. Commun.
Author:
Rioseras-Garcia Maria J.,Hernando-Huelmo Jose M.
Abstract
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.
Publisher
Institute of Organic Chemistry & Biochemistry
Subject
General Chemistry