Ab Initio Quantum Chemical Design of Single Supermolecule Photoactive Machines and Molecular Logical Devices
Abstract
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-N=N-benzene-NO2 with electron acceptor fragment -(Ph-NO2) (moving part after excitation) and two photoelectron donor parts: dithieno3,2-B:2',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-N=N-benzene-NO2 with electron acceptor fragment -(Ph-NO2) (moving part after excitation) and two photoelectron donor parts: dithieno3,2-B:2',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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 2001
- Accession Number
- ADA393425
Entities
People
- Arvydas Tamulis
- Jelena Tamuliene