文章基本信息

标题：Localized Molecular Orbital Description of Nitrogen Lone Pairs
本地全文：下载
作者：Daniel A. Kleier ; John H. Hall ; Thomas A. Halgren 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1974
卷号：71
期号：6
页码：2265-2267
DOI：10.1073/pnas.71.6.2265
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：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.
关键词：peptide bond ; tau bond