Intramolecular hydrogen bonding A semiempirical correlation with simple molecular orbital theory
Abstract
Publications which have suggested the participation of hydrogen 2 p orbitals in hydrogen bonds and bonds to hydrogen are cited. Particular reference is made to intramolecular hydrogen bonds in conjugated carbonyl compounds. A simple method of incorporating these hydrogen bonds into the framework of the Hückel molecular orbital method is investigated through the relation-ship of calculated bond order to stretching frequency for free and hydrogen bonded carbonyl groups.
- Publication:
-
Journal of Molecular Spectroscopy
- Pub Date:
- August 1965
- DOI:
- 10.1016/0022-2852(65)90163-3
- Bibcode:
- 1965JMoSp..17..240G