PM3 Study of the Electronic Structure of Coumarins

Abstract

The coumarins are a family of molecules that have been studied extensively
because of their application as laser dyes and their substantial statedependent
variation in static dipole moment. In view of this, Parametric
Method 3 (PM3) semi-empirical molecular orbital calculations are perfmned
on the substituted coumarins for their geometry and electronic
properties. It can be seen that our calculated results are in good agreement
with available experimental and theoretical estimates.