Simulations of excitonic coupling effects in chiral molecule: optical properties and molecular structure

摘要

Simulations of the chirally induced excitonic optical rotation dispersion using molecular dynamics and self-consistent quantum chemical calculations within the restricted Hartree-Fock (RHF) and density functional theory (DFT) approaches were performed for the chiral molecule. As a chiral molecule we have used typical bis (Schiff bases) molecule. The geometry of the molecule was optimized for the ground state, taking into account the excited configuration interaction (Cl) states. We have found that the DFT approach gives substantially better agreement with the experimental optical rotation dispersion (ORD) data comparing with the RHF ones. The possibility of applying the quantum chemical methods for simulations of chirally induced exciton coupling is shown. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 29]