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IR and UV/visible spectra of propranolol and some fluorinated derivatives: Comparison of experimental and calculated values

✍ Scribed by Zarreen H. Farooqi; Hassan Y. Aboul-Enein

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 672 KB
Volume: 2
Category: Article
ISSN: 1075-4261
DOI: 10.1002/(sici)1520-6343(1996)2:2<131::aid-bspy6>3.0.co;2-c

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✦ Synopsis

This paper reports on studies of the IR and UV/Vis spectra of propranolol and three of its fluorinated derivatives (namely, trifluoroethyl-propranolol, pentafluoropropyl-propranolol, and heptafluorobutyl-propranolol) . The semi-empirical method, AM1 was used to optimize the structures. In the case of IR spectra the calculated and experimental frequency bands for particular assignments of modes overlap significantly. For the UV spectra main peaks of the theoretical spectra are underestimated by about 60 nm on the average from the experimental spectra, perhaps because the estimations were done in different phases, gaseous for the theoretical and ethanol for the experimental. The UV spectra of the four compounds are very similar.

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