Calculation of frequency dependent optical rotation using density functional response theory

The optical rotations (ORs) of chiral organic molecules have been calculate d by time-dependent density functional response theory (TDDFT) employing th e B3LYP hybrid functional. For selected examples, the origin as well as the frequency dependence of the OR has been investigated. The theoretical data for 20 organic molecules including large systems as e.g., octahelicene com pare favourably with experimental observations even if small valence basis augmentented with diffuse basis functions are employed. The inclusion of th e frequency dependence in the theoretical treatment is recommended to obtai n reliable predictions for measured OR values. (C) 2001 Elsevier Science B. V. All rights reserved.