Resolution of Carvedilol's conformational surface via gas and solvent phase density functional theory optimizations and NMR spectroscopy

David R.P. Almeida, Donna M. Gasparro, Tamás A. Martinek, Ferenc Fülöp, Imre G. Csizimadia

Research output: Article

8 Citations (Scopus)

Abstract

Nine carvedilol low energy conformations to high level density functional theory (DFT) optimizations in gas and water phases were investigated. It was found that seven of the nine conformers possess a novel tetracentric spiro-type conformation composed of intramolecular six- and eight-membered rings. Carvedilol has a subtle energetic and structural solvent effect. Results shows evidences of the rigid rotation about the large carbazole pharmacophore.

Original languageEnglish
Pages (from-to)7719-7729
Number of pages11
JournalJournal of Physical Chemistry A
Volume108
Issue number38
DOIs
Publication statusPublished - szept. 23 2004

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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