The effects of isomerism on the vibrational spectra and thermodynamic characteristics of biuret in the gas phase

A theoretical study of the IR spectra of cis- and trans-isomers of biuret, based on coupled calculations of vibrational frequencies as a valence force field approximation and of absorption band intensities by the CNDO/2 method, is reported. Calculated thermodynamic functions for biuret agreed with e...

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Bibliographic Details
Published in:Journal of molecular structure 1991-03, Vol.243 (3), p.211-222
Main Authors: Korolevich, M.V., Lastochkina, V.A., Frenkel, M.L., Kabo, G.Ya, Zhbankov, R.G.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Infrared spectra
Molecular properties and interactions with photons
Molecular spectra
Physics
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Summary:A theoretical study of the IR spectra of cis- and trans-isomers of biuret, based on coupled calculations of vibrational frequencies as a valence force field approximation and of absorption band intensities by the CNDO/2 method, is reported. Calculated thermodynamic functions for biuret agreed with experimental thermochemical data. For calculating the vibrations of an isolated biuret molecule, the experimental vapour-phase IR absorption spectra were used.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(91)87040-O