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

عنوان مقاله: Characterization of intermolecular interaction between Cl2 and HX (X=F,Cl and Br): An ab initio, DFT, NBO and AIM study
شناسه (COI) مقاله: JR_ICC-2-4_008
منتشر شده در فصلنامه ارتباطات شیمی ایران در سال ۱۳۹۳
مشخصات نویسندگان مقاله:

Morteza Vatanparast - Department of Physical Chemistry, University of Tabriz, Tabriz, Iran
Nabi Javadi - Department of Chemistry, Kharazmi (Tarbiat Moallem) University, Tehran, Iran
Rasoul Pourtaghavi Talemi - Department of Chemistry, Kharazmi (Tarbiat Moallem) University, Tehran, Iran
Elahe Parvini - Department of Physical Chemistry, University of Tabriz, Tabriz, Iran

خلاصه مقاله:
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 intermolecularinteractions are closed-shell noncovalent interactions.

کلمات کلیدی:
Intermolecular interaction, halogen bond, DFT, MP2, NBO, AIM

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