title: Interplay between H⋯O, H⋯X, X⋯O and X⋯X interactions in the complex pairing of formyl halides with hypohalous acids.
abstract: Ab initio study of the complexes formed by hypohalous acids (HOX, X=F, Cl, Br and I) with formyl halides (HCOY, Y=F, Cl, Br and I) has been carried out at the MP2/aug-cc-pVDZ computational level. These molecules can do a vast kind of H⋯O, H⋯X, X⋯O and X⋯Y interactions. The nature of the halogen atom in HOX is more important than HCOY in the X⋯Y interactions. Red shift of H-O bonds and blue shift of C-H bonds were observed frequently which are in line with the elongation (weakening) and contraction (strengthening) of related bonds, respectively. The interactions were analyzed with atoms in molecules (AIM) and natural bond orbital (NBO) theories. Results are showing good correlations between structural properties and AIM parameters.
authors.affiliation: Department of Chemistry, Lorestan University, Khorramabad, Iran. Electronic address: zebardasti@yahoo.com.
authors.forename: Abedin
authors.initials: A
authors.lastname: Zabardasti
authors.affiliation: Department of Chemistry, Lorestan University, Khorramabad, Iran.
authors.forename: Abdolhossein
authors.initials: A
authors.lastname: Sharifi-Rad
authors.affiliation: Department of Chemistry, Lorestan University, Khorramabad, Iran.
authors.forename: Ali
authors.initials: A
authors.lastname: Kakanejadifard
keywords: Blue shift; Formyl halide; Halogen bond; Hydrogen bond; Hypohalous acid; Red shift