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, T. Martinek, F. 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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carbazoles
Nuclear magnetic resonance spectroscopy
Density functional theory
Conformations
Gases
vapor phases
density functional theory
nuclear magnetic resonance
optimization
rings
water
spectroscopy
energy
Water
carvedilol
carbazole

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Resolution of Carvedilol's conformational surface via gas and solvent phase density functional theory optimizations and NMR spectroscopy. / Almeida, David R P; Gasparro, Donna M.; Martinek, T.; Fülöp, F.; Csizimadia, Imre G.

In: Journal of Physical Chemistry A, Vol. 108, No. 38, 23.09.2004, p. 7719-7729.

Research output: Article

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