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Proceedings of the National Academy of Sciences of the United States of America logoLink to Proceedings of the National Academy of Sciences of the United States of America
. 1974 Jun;71(6):2265–2267. doi: 10.1073/pnas.71.6.2265

Localized Molecular Orbital Description of Nitrogen Lone Pairs

Daniel A Kleier 1, John H Hall Jr 1, Thomas A Halgren 1, William N Lipscomb 1
PMCID: PMC388432  PMID: 16592157

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 τ-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: peptide bond, tau bond

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Selected References

These references are in PubMed. This may not be the complete list of references from this article.

  1. Halgren T. A., Lipscomb W. N. Approximations to self-consistent field molecular wavefunctions. Proc Natl Acad Sci U S A. 1972 Mar;69(3):652–656. doi: 10.1073/pnas.69.3.652. [DOI] [PMC free article] [PubMed] [Google Scholar]

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