Molecular orbital theory of the hydrogen bond. IV. The dimersROHmiddot;middot;middot;OCH2

摘要

Ab initioLCAOhyphen;MOhyphen;SCF calculations with a minimal STOhyphen;3G basis set have been performed to determine the structures and energies of the dimersROHmiddot;middot;middot;OCH2, where R may be H, or one of the isoelectronic substituents CH3, NH2, OH, or F. It is found that the order of hydrogen bond energies in the series parallels the order of sigma electron withdrawing ability of the substituent. Protonhyphen;lone pair, dipolehyphen;dipole, and long range interactions are discussed as factors which stabilize hydrogen bonded dimers. The structures of the dimers are analyzed in terms of a general hybridization model for the hydrogen bond.