Particularly strong C-H•••π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane

被引：21

作者：

Cormanich, Rodrigo A. ^{[2
,3
]}

Keddie, Neil S. ^{[2
]}

Rittner, Roberto ^{[3
]}

O'Hagan, David ^{[1
,2
]}

Buehl, Michael ^{[2
]}

机构：

[1] Univ St Andrews, EastChem Sch Chem, St Andrews KY16 95T, Fife, Scotland

[2] Univ St Andrews, EastChem Sch Chem, St Andrews KY16 95T, Fife, Scotland

[3] Univ Estadual Campinas, Inst Chem, BR-13083970 Campinas, SP, Brazil

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 44期

基金：

英国工程与自然科学研究理事会; 巴西圣保罗研究基金会;

关键词：

THEORETICAL DETERMINATION; INTERACTION ENERGIES; CH/PI INTERACTION; HYDROGEN-BOND; CYCLOHEXANE;

D O I：

10.1039/c5cp04537a

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：

We present the first high-level ab initio benchmark study of the interaction energy between fluorocyclohexanes and benzene. These compounds form CH center dot center dot center dot pi interactions with aromatic solvents which causes notable shielding of the axial cyclohexane protons. For the recently synthesised all-cis 1,2,3,4,5,6-hexafluorocyclohexane the interaction energy with benzene amounts to -7.9 kcal mol(-1) and -6.4 kcal mol(-1) at the MP2 and SCS-MP2 levels, respectively (extrapolated to the complete basis set limit), which according to dispersion-corrected density functional calculations, is largely due to dispersion.

引用

页码：29475 / 29478

页数：4

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