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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry