Ab initio and experimental vibrational Raman optical activity in (+)-(R)-methylthiirane

Bose, P.K., Barron, L.D. and Polavarapu, P.L. (1989) Ab initio and experimental vibrational Raman optical activity in (+)-(R)-methylthiirane. Chemical Physics Letters, 155(4-5), pp. 423-429. (doi: 10.1016/0009-2614(89)87180-5)

Abstract

Experimental and theoretical vibrational Raman optical activity (ROA) spectra of (+)-(R)-methylthiirane are presented. The vibrational origin of the observed bands is discussed and the predictive capabilities of the theoretical calculations are evaluated in relation to the experimental observations. The ROA spectral sign patterns predicted with the 6-31G* basis set are in good agreement with those in the experimental spectra. For most of the vibrations the predicted magnitudes of the normalized ROA quantities are larger than those experimentally observed.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Barron, Professor Laurence
• Authors: Bose, P.K., Barron, L.D., and Polavarapu, P.L.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Chemical Physics Letters
• Publisher: Elsevier Science Publishers B.V.
• ISSN: 0009-2614
• ISSN (Online): 1873-4448