Generation, spectroscopy, and structure of cyanoformyl chloride and cyanoformyl bromide, XC(O)CN |
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Authors: | Pasinszki Tibor Vass Gábor Klapstein Dieter Westwood Nicholas P C |
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Affiliation: | Department of Inorganic Chemistry, Institute of Chemistry, E?tv?s Loránd University Budapest, Hungary. pasinszki@chem.elte.hu |
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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. |
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