Directionality of Inter- and Intramolecular OHO Hydrogen Bonds: DFT Study Followed by AIM and NBO Analysis

被引：27
作者：
Majerz, Irena [1 ]
机构：
[1] Univ Wroclaw, Fac Chem, PL-50383 Wroclaw, Poland
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 30期
关键词：
PROTON-TRANSFER; N-H; O-H; NEUTRON-DIFFRACTION; COVALENT NATURE; COMPLEXES; CRYSTAL; SYSTEMS; DENSITY; GEOMETRY;
D O I：
10.1021/jp300942n
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The directionality of inter- and intramolecular OHO hydrogen bonds has been compared. For intramolecular bridges it is determined by an orbital formed in the proton transfer process. For intermolecular bonds, the hydrogen-bonded proton is attached to two lone pairs of the acceptor and the OHO angle is not fixed but can change in a broad range. Depending on the OHO angle, the interaction changes continuously from electrostatic interaction to strong OHO hydrogen bond.
引用
收藏
页码：7992 / 8000
页数：9
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