Ab Initio Quantum Chemical Design of Single Supermolecule Photoactive Machines and Molecular Logical Devices
INSTITUTE OF THEORETICAL PHYSICS AND ASTRONOMY VILNIUS (LITHUANIA)
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This report results from a contract tasking Institute of Theoretical Physics and Astronomy as follows The contractor will investigate quantum mechanical design of light-driven, single supermolecular logically-controlled machines and molecular computing devices based on fullerene and photoactive molecules and supermolecules. New two- or three-variable logic machines have been designed which possess excitation energies in infrared IR region. In addition, two-variable selective molecular logic devices and two and three-variable binary logic machines are proposed. A logically controlled OR machine is designed from benzene-NN-benzene-NO2 with electron acceptor fragment -Ph-NO2 moving part after excitation and two photoelectron donor parts dithieno3,2-B2,3-Dthiophene and ferocene molecules which show some weak absorption in IR region. Application of Density Functional Theory DFT Time-Dependent TD method and our modified visualization program showed a small charge transfer in the first and second IR excited states. A logically controlled OR machine is designed from thiobenzene-NN-benzene-NO2 with electron acceptor fragment -Ph-NO2 moving part after excitation and two photoelectron donor parts dithieno3,2-B2,3-Dthiophene and ferocene molecules it was optimized by HF method and shows characteristic similar to tetrahedral valence angles near the S atom inserted in the six membered ring.
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