Why Oxonium Cation in the Crystal Phase is a Bad Acceptor of Hydrogen Bonds: A Charge Density Analysis of Potassium Oxonium Bis(hydrogensulfate)

被引：8

作者：

Nelyubina, Yulia V. ^{[1
]}

Troyanov, Sergey I. ^{[2
]}

Antipin, Mikhail Yu. ^{[1
]}

Lyssenko, Konstantin A. ^{[1
]}

机构：

[1] Russian Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia

[2] Moscow MV Lomonosov State Univ, Moscow 119991, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 17期

关键词：

EXPERIMENTAL ELECTRON-DENSITY; X-RAY; LOCALIZATION FUNCTION; ENERGY; ACID; AMMONIA; ALKANES; UREA;

D O I：

10.1021/jp900215h

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：

Peculiarities of chemical bonding in the crystal of potassium oxonium bis(hydrogensulfate) were analyzed by means of R. Bader's "Atoms in Molecule" theory oil the basis of the experimental data. The results obtained were shown to provide insight into the tendency of the oxygen atom of the oxonium moiety to avoid the H-bond formation in its crystalline salts.

引用

页码：5151 / 5156

页数：6

共 47 条

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