Non-linear optical properties of organic molecules. Part 14.—Calculations of the structure, electronic properties and hyperpolarisabilities of cyclopentadienylpyridines

Abstract

The structure of a series of cyclopentadienylpyridines have been calculated using the AM1 method and reasonable correlations have been found with crystallographic data where available. Subsequent calculations have been carried out on these structures using the CNDOVSB method to obtain dipole moments, transition energies and hyperpolarisabilities. The two methods are found to give widely different values for the ground-state dipole moments. The calculated hyperpolarisabilities suggest that these molecules have considerably superior non-linear optical properties to conventional donor–acceptor aromatics.