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Applied Spectroscopy

Applied Spectroscopy

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  • Vol. 38, Iss. 2 — Mar. 1, 1984
  • pp: 200–203

Vibrational Spectra, Assignments, and Valence Force Field for S-nitrosocysteine and Isotopic Analogs

D. Michael Byler, Heino Susi, and Walter V. Gerasimowicz

Applied Spectroscopy, Vol. 38, Issue 2, pp. 200-203 (1984)


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Abstract

S-nitrosocysteine and the isotopically-substituted S15NO- and N-d3 analogs have been prepared. FT-IR spectra have been obtained on the normal molecule and the 15N isotopomer. Spectra of the N-d3 analog were obtained with a dispersive instrument. The fundamental frequencies of the three isotopomers were calculated by using force constants previously obtained through overlay calculations on amino acids and from a normal coordinate analysis of methyl thionitrite. The average computational error between the observed and calculated frequencies using the transferred force constants was 11 cm−1. This difference was decreased to 7 cm−1 by slightly modifying some of the force constant values by a least-squares refinement. Vibrational assignments are made for all three isotopic analogs by utilizing the potential energy distribution. Out of a total of 96 fundamentals occurring above 300 cm−1, 65 may be classified as group vibrations by the potential energy criterion.

Citation
D. Michael Byler, Heino Susi, and Walter V. Gerasimowicz, "Vibrational Spectra, Assignments, and Valence Force Field for S-nitrosocysteine and Isotopic Analogs," Appl. Spectrosc. 38, 200-203 (1984)
http://www.opticsinfobase.org/as/abstract.cfm?URI=as-38-2-200


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