Infrared spectra of aliphatic amine carbamates and the solution of the inverse spectroscopic problem. Part II

For two carbamates of primary and secondary amines, taken to have structures of ionic pairs, EtHNCOO −+H 3NEt and Me 2NCOO −+H 2NMe, force fields were formed and vibrational frequencies calculated. A detailed assignment of the observed band frequencies was obtained. A parallel calculation was done f...

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Bibliographic Details
Published in:Journal of molecular structure 1992, Vol.266, p.177-182
Main Authors: Stepanyan, S.A., Gribov, L.A., Ribnikar, S.V., Mioč, U.B.
Format: Article
Language:English
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Summary:For two carbamates of primary and secondary amines, taken to have structures of ionic pairs, EtHNCOO −+H 3NEt and Me 2NCOO −+H 2NMe, force fields were formed and vibrational frequencies calculated. A detailed assignment of the observed band frequencies was obtained. A parallel calculation was done for molecules with 13C-substituted COO −-group carbon atoms. Separation factors for the isotope exchange between gaseous CO 2 and the two carbamate types were calculated. Their values vary 2 from 1.03 at 293 K to 1.01 at 573 K.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(92)80065-P