Density Functional Molecular Study on the Full Conformational Space of the S-4-(2-Hydroxypropoxy)carbazol Fragment of Carvedilol (1-(9H−Carbazol-4-yloxy)-3- [2-(2-methoxyphenoxy)ethylamino]-2-propanol) in Vacuum and in Different Solvent Media

Density functional theory (DFT) conformational analysis was carried out on the potential energy hypersurface (PEHS) of the carbazole-containing molecular fragment, S-4-(2-hydroxypropoxy)- carbazol, of the chiral cardiovascular drug molecule carvedilol, (1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-phenoxy)ethylamino]-2-propanol). The PEHS was computed in vacuum, chloroform, ethanol, DMSO, and water at the B3LYP/6-31G(d) level of theory. The …