DFT investigation on organic dyes with cross-conjugated cyano groups

Abstract

Organic dye molecules with the acceptor moieties, cyano groups, cross-conjugated to the donor moieties, have been investigated theoretically. Density functional theory (DFT) calculations on such cross-conjugated molecules reveal the effects of cross-conjugation on the geometric and electronic structures of the molecules. The cross-conjugated cyano groups in the dye molecules are found effective to alter the charge population and the frontier orbital energy levels of the dyes. The effects of cross-conjugation of cyano group on the molecular conformation, the charge transfer, and polarity of the dyes are discussed.