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- W2078956739 abstract "The molecular structure in the first excited state of the simplest heteorcyclic pyridinium betaine, (1-pyridinio)benzimidazolate, was investigated through ab initio molecular orbital calculations. The central C-N bond shortens to a nearly double bond character in contrast to the case for the ground state, and the pyridinium ring takes a para-quinoid-like structure. The dipole moment direction in the excited state and the ground state are anti-parallel, and the benzimidazole ring acts as an electron-donating group and the pyridinium ring acts as an electron-withdrawing group, and the first excited state is characterized by an intramolecular charge transfer state. Based on these characteristic features of heterocyclic pyridinium betaines, a new concept for manipulating the molecular dipole moment and molecular first-order hyperpolarizability is proposed." @default.
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- W2078956739 date "1996-10-01" @default.
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- W2078956739 title "Ab initio MO investigations of molecular structures in the ground and first excited states of heterocyclic pyridinium betaine" @default.
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- W2078956739 doi "https://doi.org/10.1016/0009-2614(96)00958-x" @default.
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