Theoretical Calculation of Electronic Circular Dichroism of the Rotationally Restricted 3,8‘ ‘-Biflavonoid Morelloflavone

Theoretical calculation of electronic circular dichroism (ECD) of the rotationally restricted 3,8‘ ‘-biflavonoid (+)-morelloflavone using time dependent density functional theory (TDDFT), performed at 298 K at B3LYP-SCRF/6-31G*//B3LYP/6-31G* level with COSMO model, permitted unequivocal assignment of its 2R,3S absolute configuration. The experimentally observed Cotton effect (CE) around 290 nm is contributed by the acetophenone π → π* transition...