Generation, spectroscopy, and structure of cyanoformyl chloride and cyanoformyl bromide, XC(O)CN

T. Pasinszki, Gábor Vass, Dieter Klapstein, Nicholas P C Westwood

Research output: Contribution to journalArticle

3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)3396-3403
Number of pages8
JournalJournal of Physical Chemistry A
Volume116
Issue number13
DOIs
Publication statusPublished - Apr 5 2012

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Bromides
Chlorides
bromides
chlorides
Spectroscopy
Molecules
spectroscopy
molecules
Photoelectrons
Ground state
Infrared spectroscopy
photoelectrons
Gases
infrared spectroscopy
vapor phases
ground state
Geometry
geometry
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Generation, spectroscopy, and structure of cyanoformyl chloride and cyanoformyl bromide, XC(O)CN. / Pasinszki, T.; Vass, Gábor; Klapstein, Dieter; Westwood, Nicholas P C.

In: Journal of Physical Chemistry A, Vol. 116, No. 13, 05.04.2012, p. 3396-3403.

Research output: Contribution to journalArticle

Pasinszki, T. ; Vass, Gábor ; Klapstein, Dieter ; Westwood, Nicholas P C. / Generation, spectroscopy, and structure of cyanoformyl chloride and cyanoformyl bromide, XC(O)CN. In: Journal of Physical Chemistry A. 2012 ; Vol. 116, No. 13. pp. 3396-3403.
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