Calculation of Nonlinear-Optical Properties of Pyridinium Cyclopentadienylides

by Pranata, J.; Murray, C. J.

Finite field/PM3 calculations of the dipole moments, polarizabilities, hyperpolarizabilities, and second-order hyperpolarizabilities of pyridinium cyclopentadienylide and some nitro and amino derivatives suggest that these compounds are good candidates for non-linear optical materials.