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- W2017678039 abstract "The molecular second hyperpolarizabilities γ of cationic 3- or 4-substituted pyridine derivatives have been investigated. The γ values are calculated by an ab initio molecular orbital (MO) method at correlated levels including CCSD(T). The magnitude of γ for the pyridinium cation is shown to be smaller than that of pyridine. It is found that γ for the pyridinium cation changes dramatically with substitution, whereas γ for neutral pyridine does not show such large substituent effects. This remarkable substituent effect on γ of cationic pyridine derivatives is one of the special features of cationic species." @default.
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- W2017678039 date "2002-06-10" @default.
- W2017678039 modified "2023-09-25" @default.
- W2017678039 title "Theoretical study on second hyperpolarizability for cationic pyridine derivatives" @default.
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- W2017678039 doi "https://doi.org/10.1080/00268970110117999" @default.
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