Quantum chemical design of multivariable anisotropic random-walk moleculardevices based on stilbene and azo-dyes

Quantum chemical ab initio calculations and investigations of several organ ic photoelectron donor, electron acceptor molecules and their supermolecule s connecting via the electron insulator bridges were performed using Hartre e-Fock (HF) and density functional theory (DFT) methods. The optimized grou nd state geometry was as initial optimizing geometry in the first excited s tate using ab initio configuration interaction single-excitation (CIS) meth od. The results of single molecule and supermolecule calculations were used for the design and ab initio calculations of two-, three-, four- and six-v ariable anisotropic random-walk molecular devices based on stilbene and ate -dye molecules. Two kinds of logically AND controlled molecular random-walk ers were designed.