Theoretical studies of the electronic structure, confomations, spectra, and hyperpolarisabilities of squarates and related molecules

Magdelena Dory, Jean-Marie André, Joseph Delhalle, John O. Morley

    Research output: Contribution to journalArticle

    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 languageEnglish
    Pages (from-to)2319-2324
    Number of pages6
    JournalJournal of the Chemical Society, Faraday Transactions
    Volume90
    Issue number16
    DOIs
    Publication statusPublished - 1994

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