title: Theoretical study of intermolecular interactions in CB4H8-HOX (X=F, Cl, Br, I) complexes.
abstract: The molecular aggregation based on intermolecular interactions between CB4H8 and HOX (X=F, Cl, Br and I) with particular emphasis on their bonding characteristics have been investigated using second order Moller-Plesset perturbation (MP2) method with aug-cc-pVDZ basis set. Different kinds of interactions including hydrogen bond (HB; H⋯O, XH; H⋯X), dihydrogen bond (DiHB; H⋯H) and non-classical B-B⋯H interactions were found between CB4H8 and HOX molecules. The structures of complexes have been analyzed using AIM and natural bond orbital methodologies. Good correlations have been found between the interaction energies (SE), the second-order perturbation energies E((2)), and the charge transfer qCT in the studied systems.
authors.affiliation: Department of Chemistry, Faculty of Science, Khorramabad Branch, Islamic Azad University, Khorramabad, Iran. Electronic address: zderik@yahoo.com.
authors.forename: Zohreh
authors.initials: Z
authors.lastname: Derikvand
authors.affiliation: Department of Chemistry, Faculty of Science, Lorestan University, Khorramabad, Iran.
authors.forename: Abedien
authors.initials: A
authors.lastname: Zabardasti
authors.affiliation: Department of Chemistry, Faculty of Science, Khorramabad Branch, Islamic Azad University, Khorramabad, Iran.
authors.forename: Azadeh
authors.initials: A
authors.lastname: Azadbakht
keywords: CB(4)H(8); Carborane; Dihydrogen bond; Hydrogen bond; Hypohalous acids; Molecular interactions