Intramolecular Hydrogen Bond between Hydroxyl Group and π-Base in 2-Hydroxybiphenyl
1978; Oxford University Press; Volume: 51; Issue: 4 Linguagem: Inglês
10.1246/bcsj.51.963
ISSN1348-0634
AutoresYoshikazu Ioki, Hiroko Kawana, Kichisuke Nishimoto,
Tópico(s)Crystal structures of chemical compounds
ResumoAbstract In order to clarify the nature of the intramolecular hydrogen bond between the hydroxyl group and the π-electron system in 2-hydroxybiphenyl, MO calculation based on the CNDO/2 MO method has been carried out. The total electronic energy of the molecule has been divided into one- and two-atomic terms. It was found that the resonance term mainly contributes to the intramolecular hydrogen bond formation. Contribution of other terms is discussed.
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