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Substituent effect on the fifth overtones of the aryl carbon-hydrogen stretching vibrations in disubstituted benzenes

✍ Scribed by Mizugai, Yoshihiro; Katayama, Mikio; Nakagawa, Naoya

Book ID: 121223498
Publisher: American Chemical Society
Year: 1981
Tongue: English
Weight: 317 KB
Volume: 103
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja00407a018

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## Abstract The optimized geometry of isolated trimethylamine (TMA), its hydrogen bond complexes with phenol derivatives and protonated TMA is calculated at the B3LYP/6‐31++G(d,p) level. A natural bond orbital (NBO) analysis on these systems is carried out at the same level of theory. In isolated T