Theoretical Investigation on Intermolecular Interactions Between HCCF and HCCR(R=F, Cl, Br)

Chemical Research in Chinese Universities ›› 2009, Vol. 25 ›› Issue (6): 929-935.

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Theoretical Investigation on Intermolecular Interactions Between HCCF and HCCR(R=F, Cl, Br)

WANG Zhao-xu, ZHENG Bai-shu*, ZHANG Jing-chang and CAO Wei-liang*

1. School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, P. R. China;
2. Institute of Modern Catalysis, Beijing University of Chemical Technology, State Key Laboratory of Chemical Resource Engineering, Faculty of Science, Beijing 100029, P. R. China

Received:2008-11-05 Revised:2009-01-16 Online:2009-11-25 Published:2010-01-25
Contact: ZHENG Bai-shu, E-mail: hnust_chem@163.com; CAO Wei-liang, E-mail: caowl@mail.buct.edu.cn
Supported by:
Supported by the Scientific Research Fund of Hunan Provincial Education Department(No.B30865) and Research Foundation of Hunan University of Science and Technology, China(No.E50814).

Abstract

Abstract:

Geometries, interaction energies and electronic properties for four types of dimers(hydrogen bonded, halogen bonded, π-halogen bonded, and π-hydrogen bonded) between HCCF and HCCR(R=F, Cl, Br) were studied via MP2/6-311++G(d,p) ab initio calculation. It is shown that the strength of the π-hydrogen bonded dimers turns out to be greater than those of the other three types of dimers, with the interaction energies –4.611 kJ/mol for HCCF-HCCF, –4.700 kJ/mol for HCCF-HCCCl, and –4.850 kJ/mol for HCCF-HCCBr respectively at the CCSD(T)/6-311++ G(d,p)//MP2/6-311++G(d,p) level. In an effort to understand the nature of the intermolecular interactions prevalent in these dimers, the interaction energies were decomposed into physically distinct energy components with the aid of the symmetry adapted perturbation theory(SAPT). The dispersion force is found to be the main origin of the intermolecular interactions in hydrogen bonded and halogen bonded dimers. In the π-halogen bonded system, the dispersion is the major bonding force in HCCF-HCCF and HCCF-HCCCl, while the induction energy is the most important component in HCCF-HCCBr. However, both the dispersion and electrostatic energy play a key role in π-hydrogen bonded dimers.

Key words: Ab initio calculation; Intermolecular interaction; SAPT decomposition

WANG Zhao-xu, ZHENG Bai-shu*, ZHANG Jing-chang and CAO Wei-liang*. Theoretical Investigation on Intermolecular Interactions Between HCCF and HCCR(R=F, Cl, Br)[J]. Chemical Research in Chinese Universities, 2009, 25(6): 929-935.

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Theoretical Investigation on Intermolecular Interactions Between HCCF and HCCR(R=F, Cl, Br)

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