I. El‐Karim
May 20, 2005
Citations
0
Influential Citations
9
Citations
Journal
Journal of Molecular Structure-theochem
Abstract
Abstract The structure of phenoxathiin C 6 H 4 SOC 6 H 4 as well as the effect of including electronegative nitrogen atoms in the arene rings of phenoxathiin have been studied using the ab initio method at the B3LYP/(6-31+G)+d basis set level. Successive inclusion of nitrogen atoms resulted in an increase of the puckering angles of the azaphenoxathiin molecules. The calculations reproduced the observed bond length, bond angles and dihedral angles previously studied by X-ray measurements. The calculated barriers to planarity were found to correlate with the calculated puckering angels. The study predicts the configuration of several not yet synthesized azaphenoxathiin derivatives.