title: Generation, spectroscopy, and structure of cyanoformyl chloride and cyanoformyl bromide, XC(O)CN.
abstract: Cyanoformyl chloride and cyanoformyl bromide, XC(O)CN (X = Cl and Br), have been investigated in the gas phase by UV photoelectron and mid-infrared spectroscopies. The ground-state geometries of the neutral molecules have been obtained from quantum-chemical calculations at the B3LYP and CCSD(T) levels using the aug-cc-pVTZ basis set. The individual spectroscopies provide a detailed investigation into the vibrational and electronic character of the molecules and are supported by quantum-chemical calculations. The results are compared to data for structurally and chemically related molecules.
authors.affiliation: Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University Budapest, Hungary. pasinszki@chem.elte.hu
authors.forename: Tibor
authors.initials: T
authors.lastname: Pasinszki
authors.forename: Gábor
authors.initials: G
authors.lastname: Vass
authors.forename: Dieter
authors.initials: D
authors.lastname: Klapstein
authors.forename: Nicholas P C
authors.initials: NP
authors.lastname: Westwood