title: Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.
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.
authors.affiliation: Universidade Federal Fluminense, Instituto de Química, Niteroi CEP24020-150, Brazil.
authors.forename: Carlos A
authors.initials: CA
authors.lastname: Rezende
authors.affiliation: Universidade Federal do Rio de Janeiro, Instituto de Quimica, Rio de Janeiro CEP21941-900, Brazil. Electronic address: rsangil@iq.ufrj.br.
authors.forename: Rosane A S
authors.initials: RAS
authors.lastname: San Gil
authors.affiliation: Universidade Federal do Rio de Janeiro, Instituto de Quimica, Rio de Janeiro CEP21941-900, Brazil.
authors.forename: Leandro B
authors.initials: LB
authors.lastname: Borré
authors.affiliation: Universidade Federal do Rio de Janeiro, Instituto de Bioquímica Medica, Rio de Janeiro CEP21941-902, Brazil.
authors.forename: José Ricardo
authors.initials: JR
authors.lastname: Pires
authors.affiliation: Departamento de Química, Universidade Federal de Juiz de Fora, Juiz de Fora CEP36036-330, Brazil.
authors.forename: Viviane S
authors.initials: VS
authors.lastname: Vaiss
authors.affiliation: Universidade Federal Fluminense, Instituto de Química, Niteroi CEP24020-150, Brazil.
authors.forename: Jackson A L C
authors.initials: JALC
authors.lastname: Resende
authors.affiliation: Departamento de Química, Universidade Federal de Juiz de Fora, Juiz de Fora CEP36036-330, Brazil.
authors.forename: Alexandre A
authors.initials: AA
authors.lastname: Leitão
authors.affiliation: Universidade Federal do Rio de Janeiro, Instituto de Quimica, Rio de Janeiro CEP21941-900, Brazil.
authors.forename: Ricardo B
authors.initials: RB
authors.lastname: De Alencastro
authors.affiliation: Universidade Federal Fluminense, Instituto de Química, Niteroi CEP24020-150, Brazil.
authors.forename: Katia Z
authors.initials: KZ
authors.lastname: Leal
mesh_terms: D002227:Carbazoles / Q000737:chemistry*; D002247:Carbon Isotopes / Q000737:chemistry; D000077261:Carvedilol; D003460:Crystallization; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D015394:Molecular Structure; D009587:Nitrogen Isotopes / Q000737:chemistry; D011412:Propanolamines / Q000737:chemistry*
chemical_list: D002227:Carbazoles; D002247:Carbon Isotopes; D009587:Nitrogen Isotopes; D011412:Propanolamines; D000077261:Carvedilol
keywords: ab initio calculations; carvedilol; crystal structure; polymorphism; solid-state NMR; spectroscopy