Characteristics of ring critical point as descriptors of H-bond strength

被引：0
|
作者：
Palusiak, M [1 ]
Grabowski, SJ [1 ]
机构：
[1] Univ Lodz, Dept Crystallog & Crystal Chem, PL-90236 Lodz, Poland
来源：
JOURNAL OF CHEMICAL RESEARCH | 2004年 / 07期
关键词：
methoxybenzene; DFT calculations; H-bond strength; AIM theory; bond critical point; ring critical point;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The results of B3LYP/6-311+G* level of calculations show that the electron density and its Laplacian for the ring critical point (RCP) of the benzene ring as well as its position may be applied as useful parameters describing the H-bond strength for complexes of methoxybenzene with simple proton donors such as: HF, H2O, C2H2, NH2CH3, CH3F and C2H4.
引用
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页码：492 / 493
页数：2
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