Resolution of Carvedilol's Conformational Surface via Gas and Solvent Phase Density Functional Theory Optimizations and NMR Spectroscopy

Author:

Almeida David R. P.1,Gasparro Donna M.1,Martinek Tamás A.1,Fülöp Ferenc1,Csizmadia Imre G.1

Affiliation:

1. Department of Chemistry, Lash Miller Chemical Laboratories, University of Toronto, 80 St. George Street, Toronto, Ontario, Canada M5S 3H6, Institute of Pharmaceutical Chemistry, University of Szeged, Eötvös u. 6., H-6720 Szeged, Hungary, and Department of Medicinal Chemistry, University of Szeged, Dom ter 8, 6720 Szeged, Hungary

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Cited by 8 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Vibrational, UV spectra, NBO, first order hyperpolarizability and HOMO–LUMO analysis of carvedilol;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2015-02

2. Quantitative prediction of 13C NMR chemical shifts in solvent using PCM-ONIOM method and optimally selected wave function;Concepts in Magnetic Resonance Part A;2013-01

3. Solvent effect on the vibrational spectra of Carvedilol;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2012-09

4. Carvedilol dissolution improvement by preparation of solid dispersions with porous silica;International Journal of Pharmaceutics;2011-03-15

5. The prediction of amino proton chemical shifts using optimally selected wave function;Concepts in Magnetic Resonance Part A;2011-03

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