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- W1969761270 abstract "The second-harmonic-generation (SHG) coefficients and properties of low-lying electronic states in polymethineimines (CHN)x up to x = 5 are calculated exactly within the PPP (Pariser—Parr—Pople) Hamiltonian. The sp2 hybridized nitrogen-atom parameters for the PPP model are taken from the literature, tested, and found to be satisfactory on pyridine, pyrazine, pyrimidine and s-triazine for which experimental optical gaps are known. The polymethineimines show an optical gap comparable to that of polyenes and the extrapolated single-strand gap for the infinite polymer is 2.67 eV, slightly smaller than that obtained for polyacetylene. The SHG coefficients in polymethineimines are comparable to that of the isoelectronic push—pull polyenes with moderately strong electron donors and acceptors. These molecules show a strong length dependence of the SHG coefficient which varies as L3.04. These results are also valid for the mixed-stack donor—acceptor systems at half-filling." @default.
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- W1969761270 date "1991-01-01" @default.
- W1969761270 modified "2023-09-23" @default.
- W1969761270 title "Second-harmonic generation and electronic structure of polymethineimines: a theoretical study" @default.
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- W1969761270 doi "https://doi.org/10.1016/0009-2614(91)90157-5" @default.
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