Ab initio MO investigations of molecular
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Jiro Abe; Nobukatsu Nemoto; Yu Nagase; Yasuo Shirai
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Article
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1996
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Elsevier Science
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English
โ 357 KB
The molecular structure in the first excited state of the simplest heterocyclic pyridinium betaine, (l-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