Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study

Vatanparast, Morteza; Javadi, Nabi; Pourtaghavi Talemi, Rasoul; Parvini, Elahe

Document Type : Original Research Article

Authors

¹ Department of Physical Chemistry, University of Tabriz, Tabriz, Iran

² Department of Chemistry, Kharazmi (Tarbiat Moallem) University, Tehran, Iran

Abstract

The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hydrogen-bonded geometry. The calculated interaction energies show that the X∙∙∙Cl type structures are more stable than the corresponding hydrogen-bonded structures. The nature of the intermolecular interactions has been also investigated by natural bond orbital (NBO) and atoms in molecules (AIM). The AIM analysis reveals that both types of intermolecular interactions are “closed-shell” noncovalent interactions.

Graphical Abstract

Keywords

Main Subjects

Physical chemistry

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Iranian chemical communication

Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study

References

References

Volume 2, Issue 4, pp. 236-325, Serial No. 5
October 2014
Pages 316-325

Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study

References

References

Volume 2, Issue 4, pp. 236-325, Serial No. 5October 2014Pages 316-325

Volume 2, Issue 4, pp. 236-325, Serial No. 5
October 2014
Pages 316-325