Vibrational circular dichroism of 1-amino-2-propanol and 2-amino-1-propanol: experiment and calculation

Xinhua Qu; Mario J. Citra; N. Ragunathan; Teresa B. Freedman; Laurence A. Nafie

doi:10.1117/12.166738

31 January 1994 Vibrational circular dichroism of 1-amino-2-propanol and 2-amino-1-propanol: experiment and calculation

Xinhua Qu, Mario J. Citra, N. Ragunathan, Teresa B. Freedman, Laurence A. Nafie

Proceedings Volume 2089, 9th International Conference on Fourier Transform Spectroscopy; (1994) https://doi.org/10.1117/12.166738
Event: Fourier Transform Spectroscopy: Ninth International Conference, 1993, Calgary, Canada

Abstract

The vibrational circular dichroism (VCD) spectra of (S)-1-amino-2-propanol and (S)-2-amino- 1-propanol in non-aqueous solution have been investigated. The vibrational frequencies, infrared intensities and VCD intensities have been calculated for all the hydrogen-bonded conformers with ab initio wave functions at a 6-31G^(0.3) basis set level. The VCD intensities have been calculated with the vibronic coupling theory a priori formalism. Comparison of the experimental and calculated spectra allows correlation of the major VCD features with a few predominant conformers.

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Xinhua Qu, Mario J. Citra, N. Ragunathan, Teresa B. Freedman, and Laurence A. Nafie "Vibrational circular dichroism of 1-amino-2-propanol and 2-amino-1-propanol: experiment and calculation", Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); https://doi.org/10.1117/12.166738

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