title: Theoretical study of the 1:1 complexes between carbon monoxide and hypohalous acids.
abstract: A theoretical study of the complexes formed between carbon monoxide, CO, and the hypohalous acids (HOX, X = F, Cl, Br, and I) has been carried out using DFT [M05-2x/6-311++G(2d,2p)] and ab initio methods [(MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ)]. Six minima were found, which correspond to two hydrogen-bonded complexes, two halogen-bonded complexes, and two van der Waals complexes. The hydrogen-bonded complexes with the carbon atom of the CO molecule are the most stable for hypohalous acids with X = F, Cl, and Br, whereas for X = I, the halogen-bonded complex with the same atom of carbon monoxide is the most stable. A blue shift in the stretching frequency of the OH bond in the hydrogen-bonded complexes with the carbon atom of CO was observed. In addition, a blue shift was observed in the bond of the hypohalous acid not involved in the interaction.
authors.affiliation: Instituto de Química Médica (CSIC), Juan de la Cierva, 28006-Madrid, Spain. fblanco@iqm.csic.es
authors.forename: Fernando
authors.initials: F
authors.lastname: Blanco
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: Mohammad
authors.initials: M
authors.lastname: Solimannejad
authors.forename: Jose
authors.initials: J
authors.lastname: Elguero
mesh_terms: D000143:Acids / Q000737:chemistry*; D002248:Carbon Monoxide / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D006219:Halogens / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D055672:Static Electricity
chemical_list: D000143:Acids; D006219:Halogens; D002248:Carbon Monoxide