Localized molecular orbital description of nitrogen lone pairs.
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.
Kleier
D A
DA
Department of Chemistry, Harvard University, Cambridge Massachusetts 02138.
Hall
J H
JH
Halgren
T A
TA
Lipscomb
W N
WN