Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: An ab initio study.
Static polarizability and first- and second-order hyperpolarizability tensors are computed at the correlated level for a series of para-nitroaniline derivatives. The importance of including electron correlation effects in the determination of equilibrium structure and the molecular properties is investigated. A qualitative description of the substitution effects, planarity, and symmetric effect of the molecule on the molecular susceptibility is discussed.
Davis
Daly
D
Department of Applied Chemistry, Cochin University of Science and Technology, Cochin 682 022, India.
Sreekumar
K
K
Sajeev
Y
Y
Pal
Sourav
S