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  • Title: Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.
    Author: Rezende CA, San Gil RAS, Borré LB, Pires JR, Vaiss VS, Resende JALC, Leitão AA, De Alencastro RB, Leal KZ.
    Journal: J Pharm Sci; 2016 Sep; 105(9):2648-2655. PubMed ID: 26372719.
    Abstract:
    The experiments of carvedilol form II, form III, and hydrate by (13)C and (15)N 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 (13)C and (15)N 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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