Calculations are reported on the structure and conformational energies of substituted deltates, squarates, croconates and rhodizonates at the ab initio 3-21G level. The calculated hyperpolarisabilities of these structures using both the coupled Hartree–Fock and sum-over-states methods increase with increasing ring size. Both dimethyl croconate and dimethyl rhodizonate give values which are comparable to N,N-dimethyl-4-nitroaniline. These molecules are predicted to absorb in the ultraviolet region of the spectrum and have potential applications as second harmonic generators.
|Number of pages||6|
|Journal||Journal of the Chemical Society, Faraday Transactions|
|Publication status||Published - 1994|