Computer Science
Scientific paper
Jun 1998
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998aipc..430..706l&link_type=abstract
The eleventh international conference on fourier transform spectroscopy. AIP Conference Proceedings, Volume 430, pp. 706-707 (1
Computer Science
Organic Compounds, Polymers
Scientific paper
Fourier transform vibrational circular dichroism (FT-VCD) spectra of the small pharmaceutical molecules propanolol, ibuprofen and naproxen have been measured in the hydrogen stretching and mid-infrared regions to obtain information on solution conformation and to identify markers for absolute configuration determination. Ab initio molecular orbital calculations of low energy conformations, vibrational frequencies and VCD intensities for fragments of the drugs were utilized in interpreting the spectra. Features characteristic of five conformers of propranolol were identified. The weak positive CH stretching VCD signal in ibuprofen and naproxen is characteristic of the S-configuration of the chiral center common to these two analgesics.
Freedman Teresa B.
Long Fujin
Nafie Laurence A.
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