Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

被引：55

作者：

Forni, Alessandra ^{[1
,3
]}

Pieraccini, Stefano ^{[1
,2
,3
]}

Rendine, Stefano ^{[2
,3
]}

Gabas, Fabio ^{[2
,3
]}

Sironi, Maurizio ^{[1
,2
,3
]}

机构：

[1] CNR, ISTM, I-20133 Milan, Italy

[2] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy

[3] Univ Milan, INSTM UdR, I-20133 Milan, Italy

来源：

CHEMPHYSCHEM | 2012年 / 13卷 / 18期

关键词：

halogens; noncovalent interactions; pi interactions; density functional calculations; computational chemistry; DENSITY-FUNCTIONAL THERMOCHEMISTRY; AB-INITIO; CHARGE-DENSITY; MOLECULAR-INTERACTIONS; CRYSTAL-STRUCTURES; BENZENE COMPLEXES; ENERGY; INSIGHTS; WEAK; CONFORMATION;

D O I：

10.1002/cphc.201200605

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：

Halogen bonding is a noncovalent interaction between a halogen atom and a nucleophilic site. Interactions involving the p electrons of aromatic rings have received, up to now, little attention, despite the large number of systems in which they are present. We report binding energies of the interaction between either NCX or PhX (X = F, Cl, Br, I) and the aromatic benzene system as determined with the coupled cluster with perturbative triple excitations method [CCSD(T)] extrapolated at the complete basis set limit. Results are compared with those obtained by Moller-Plesset perturbation theory to second order (MP2) and density functional theory (DFT) calculations by using some of the most common functionals. Results show the important role of DFT in studying this interaction.

引用

页码：4224 / 4234

页数：11

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