Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8514913 | Journal of Pharmaceutical Sciences | 2016 | 8 Pages |
Abstract
The experiments of carvedilol form II, form III, and hydrate by 13C and 15N cross-polarization magic-angle spinning (CP MAS) are reported. The GIPAW (gauge-including projector-augmented wave) method from DFT (density functional theory) calculations was used to simulate 13C and 15N chemical shifts. A very good agreement was found for the comparison between the global results of experimental and calculated nuclear magnetic resonance (NMR) chemical shifts for carvedilol polymorphs. This work aims a comprehensive understanding of carvedilol crystalline forms employing solution and solid-state NMR as well as DFT calculations.
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Authors
Carlos A. Rezende, Rosane A.S. San Gil, Leandro B. Borré, José Ricardo Pires, Viviane S. Vaiss, Jackson A.L.C. Resende, Alexandre A. Leitão, Ricardo B. De Alencastro, Katia Z. Leal,