Quantum Mechanical Design of Molecular Computers Elements Suitable for Self-Assembling to Quantum Computing Living Systems

Abstract

There are presented logic gates of molecular electronics digital computers. Maximal length of these molecular electronics digital logic gates are no more than four nanometers and maximal width 2.5 nm. The results of light induced internal molecular motions in azo-dyes molecules have been used for the design of light driven logically controlled (OR, AND) molecular machines composed from organic photoactive electron donor dithieno[3,2-b:2',3'-d]thiophene and ferrocene molecules, electron accepting tetracyano-indane molecule, and moving azo-benzene molecular fragment. Density functional theory (DFT) B3PW91/6-311G model calculations were performed for the geometry optimization of these molecular electronics logical gates. Applied DFT time dependent (DFT-TD/B3PW91) method and our visualization program give absorption spectra of designed molecular gates and show from which fragments electrons are hopping in various excited states. Quantum mechanical investigations of proton Nuclear Magnetic Resonance (NMR) values of Cu, Co, Zn, Mn and Fe biliverdin derivatives and their dimers using ab initio Hartree-Fock (HF) and DFT methods indicate that these modified derivatives should generate from one to twelve Quantum Bits (QuBits). The chemical shifts are obtained as the difference of the values of the tetramethylsilane (Si(CH3)4) molecule Gauge-Independent Atomic Orbital (GIAO) nuclear magnetic shielding tensor on the hydrogen atoms and that of the magnetically active molecules. There are designed several single supermolecule and supramolecular devices containing molecular electronics digital logic gates, photoactive molecular machines and elements of molecular NMR quantum computers that allowed to design several supramolecular Control NOT NMR quantum computing gates. Self-assembling simulations of these molecular quantum computing gates induced idea of self-assembled molecular quantum supercomputer and molecular quantum computing life.