Midinfrared and quantum-chemical study of the structure, conformation, and isomerization of the unstable CH3CH2OCN molecule

T Pasinszki, B Havasi, A Kovács

Index: Pasinszki, Tibor; Havasi, Balazs; Kovacs, Attila Journal of Physical Chemistry A, 2003 , vol. 107, # 11 p. 1720 - 1726

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Citation Number: 11

Abstract

Gaseous ethyl cyanate, CH3CH2OCN, has been generated from the gas/solid reaction of O- ethyl thiocarbamate with mercury oxide and characterized in the gas phase by infrared spectroscopy for the first time. Experimental data indicate the presence of two conformers in the gas phase, the gauche (synclinal) and the trans (antiperiplanar) form. The molecular geometries and energetics of the possible conformers are obtained from DFT calculations ...