Variable temperature infrared spectroscopy of chlorocarbonyl isocyanate Cl-CO-NCO and the effect of polarizable substituents on the conformations of carbonyl isocyanates and isothiocyanates

Variable temperature studies were performed on the gas phase infrared spectrum of chlorocarbonyl isocyanate. The conformeric band assignments for several fundamental vibrations are compared with earlier analyses. The higher stability of the transoid conformation for chloro- and bromocarbonyl isocyan...

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Bibliographic Details
Published in:Journal of molecular structure 1994-01, Vol.317 (1), p.59-67
Main Authors: Klapstein, Dieter, Nau, Wener M.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Conformation (statistics and dynamics)
Exact sciences and technology
General molecular conformation and symmetry
stereochemistry
Infrared spectra
Macromolecules and polymer molecules
Molecular properties and interactions with photons
Molecular spectra
Physics
Studies of special atoms, molecules and their ions
clusters
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Summary:Variable temperature studies were performed on the gas phase infrared spectrum of chlorocarbonyl isocyanate. The conformeric band assignments for several fundamental vibrations are compared with earlier analyses. The higher stability of the transoid conformation for chloro- and bromocarbonyl isocyanate as well as for chloro- and bromocarbonyl isothiocyanate is attributed to the high polarizabilities of the halogen atoms and explained as an electrostatic interaction between the heavy halides and the isocyanato carbon atom in the transoid conformation. The limitations of ab initio calculations in predicting the relative stabilities and infrared frequencies of these molecules are discussed.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(93)07865-T