Title of article :
Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study
وطن پرست، مرتضي نويسنده Young Researcher and Elite Club, East Azerbaijan Science and Research Branch, Islamic Azad University, Tabriz, Iran Vatanparast, Morteza , جوادي، نبي نويسنده Department of Chemistry, Sharif University of Technology, Tehran, Iran Javadi, Nabi , پورتقوي طالمي، رسول نويسنده Department of Chemistry, Kharazmi (Tarbiat Moallem) University, Tehran, Iran Pourtaghavi Talemi, Rasoul , پرويني، الهه نويسنده Department of Physical Chemistry, University of Tabriz, Tabriz, Iran Parvini, Elahe
The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order M?ller–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.