期刊
JOURNAL OF MOLECULAR MODELING
卷 16, 期 3, 页码 559-565出版社
SPRINGER
DOI: 10.1007/s00894-009-0567-1
关键词
Density functional theory; sigma-Hole; IBA; IBS; IBX; 2-iodoxybenzoic
类别
资金
- Deutsche Forschungsgemeinschaft [SFB583]
- University of Queensland
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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