Localized Molecular Orbital Description of Nitrogen Lone Pairs
- 1 June 1974
- journal article
- Published by Proceedings of the National Academy of Sciences in Proceedings of the National Academy of Sciences
- Vol. 71 (6) , 2265-2267
- https://doi.org/10.1073/pnas.71.6.2265
Abstract
The Boys localization procedure is applied to several molecules possessing nitrogen lone pairs. The Boys structures show a tendency for the N lone pairs to participate in bonding to nearby electron sinks. For example, the Boys structure for planar formamide has two equivalent tau-bond orbitals between the carbonyl carbon and nitrogen atoms. The change in this description with variation of geometry at nitrogen is treated, and analogous Edmiston-Ruedenberg localizations on formamide are included for comparison.Keywords
This publication has 1 reference indexed in Scilit:
- Approximations to Self-Consistent Field Molecular WavefunctionsProceedings of the National Academy of Sciences, 1972