Kleier D A, Hall J H, Halgren T A, Lipscomb W N
Department of Chemistry, Harvard University, Cambridge Massachusetts 02138.
Proc Natl Acad Sci U S A. 1974 Jun;71(6):2265-7. doi: 10.1073/pnas.71.6.2265.
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.
博伊斯定域化程序应用于几种含有氮孤对电子的分子。博伊斯结构显示出氮孤对电子有参与与附近电子受体形成键的趋势。例如，平面甲酰胺的博伊斯结构在羰基碳和氮原子之间有两个等价的τ键轨道。研究了这种描述随氮原子几何构型变化的情况，并纳入了甲酰胺类似的埃德米斯顿 - 鲁登伯格定域化情况进行比较。
