Thermodynamic and hydrogen-bond basicity of phosphine oxides: Effect of the ring strain

被引：9
|
作者：
Trujillo, Cristina [1 ,2 ]
Sanchez-Sanz, Goar [1 ]
Alkorta, Ibon [1 ]
Elguero, Jose [1 ]
机构：
[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain
[2] Univ Carlos III Madrid, Dept Ciencia & Ingn Mat & Ingn Quim, E-28911 Madrid, Spain
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 994卷
关键词：
Basicity; Hydrogen bond; Metallic complexes; MP2; calculations; Ring strain; O-17 and P-31 NMR; FLUORINE-FLUORINE INTERACTIONS; MOLECULAR-ORBITAL METHODS; P-31; MAS-NMR; TRIPHENYLPHOSPHINE OXIDE; CHIRAL RECOGNITION; WEAK-INTERACTIONS; CHEMICAL-SHIFT; SOLID-STATE; GAS-PHASE; X-RAY;
D O I：
10.1016/j.comptc.2012.06.019
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：
A theoretical study of acidity and hydrogen bond acceptor properties of tetrahedric phosphine oxide derivatives have been carried out by means of MP2 computational methods. The results obtained for the mentioned complexes have been compared with the analogous ones of trimethylphosphine oxide. The strain decreases the complexation energy with metallic atoms as well as the thermodynamic and hydrogen bond acceptor (HBA) ability of the tetrahedric derivatives. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：81 / 90
页数：10
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