Neighboring group stabilization by σ-holes

被引：18
作者：
O'Hair, Richard A. J. [2 ,3 ]
Williams, Craig M. [4 ]
Clark, Timothy [1 ]
机构：
[1] Univ Erlangen Nurnberg, Ctr Mol Mat, Comp Chem Centrum & Interdisciplinary, D-91052 Erlangen, Germany
[2] Univ Melbourne, Sch Chem, Melbourne, Vic 3010, Australia
[3] Univ Melbourne, ARC Ctr Free Radical Chem & Biotechnol, Melbourne, Vic 3010, Australia
[4] Univ Queensland, Sch Chem & Mol Biosci, Brisbane, Qld 4072, Australia
来源：
JOURNAL OF MOLECULAR MODELING | 2010年 / 16卷 / 03期
关键词：
Density functional theory; sigma-Hole; IBA; IBS; IBX; 2-iodoxybenzoic; CYCLIC SELENURANES; FACILE FORMATION; BASIS-SETS; DERIVATIVES; SULFOXIDE; CHEMISTRY; ANIONS; ATOMS; ACIDS;
D O I：
10.1007/s00894-009-0567-1
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
We have used density-functional theory to investigate the neighboring-group stabilization of iodine, arsenic, and phosphorus-centered oxyanion moieties in species such as deprotonated 2-iodoxybenzoic acid (IBX) and its analogs. The magnitudes of different stabilizing effects and further candidates for analogous stabilization are analyzed.
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收藏
页码：559 / 565
页数：7
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