Abstract
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.
Original language | English |
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Pages (from-to) | 2319-2324 |
Number of pages | 6 |
Journal | Journal of the Chemical Society, Faraday Transactions |
Volume | 90 |
Issue number | 16 |
DOIs | |
Publication status | Published - 1994 |