characterization of intermolecular interaction between cl2 and hx (x=f, cl and br): an ab initio, dft, nbo and aim study

نویسندگان

morteza vatanparast

nabi javadi

rasoul pourtaghavi talemi

elahe parvini

چکیده

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.

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عنوان ژورنال:
iranian chemical communication

ناشر: payame noor university (pnu)

ISSN 2423-4958

دوره 2

شماره Issue 4 (pp. 236-325) 2014

میزبانی شده توسط پلتفرم ابری doprax.com

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