Research on the Development of the Nuclear Magnetic Resonance Quantum Computer and the Molecular Design of the Computer Molecules.

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The essential molecular features to the Nuclear Magnetic Resonance (NMR) Quantum Computer molecules, where ^1H-NMR spectrometer is used as a calculation device to deal with quantum mechanical states, are (1) each ^1H-nucleous absorption peak is located at different chemical shift value (at least 0.5 ppm separation), (2) non-isochronus ^1H-nuclei have a large coupling constant (J), (3) ^1H-nucleous has a sufficient longer relaxation time (T_1) than the time necessary to complete irradiation of the special pulse-sequence for handling the quantum mechanical states. In this research, 1,1-dichloro-2-thiophenylcycIopropane (3-spins), l-chloro-2-thiophenyl-cyclopropane (4-spins), and their corresponding bromo-derivatives have been synthesized as appropriate quantum computer molecules to carry out the fundamental NMR quantum computer calculation experiments. The intrinsic NMR spectroscopic properties of the synthesized molecules were observed, and their thermal- and photochemical- stabilities were examined. The special pulse sequences for the ^1H-NMR quantum computing experiments (Deutsche-Jozsa Problem) using 3- and 4-spin computer molecules have been devised by extending the pulse sequences reported for 1-spin molecule (H_2O). In addition, the accurate force field to calculate the stable conformations of the quantum computer molecules has been constructed by extending the reputable MM3 force field developed by N. L. Allinger, and the reliability of the force field has been confirmed by comparing the calculated geometries by this force field with those determined by experiments or quantum mechanical ab initio calculations. Now I am planning to carry out the actual ^1H-NMR quantum computing experiments (Deutsche-Jozsa Problem) using 3- and 4-spin computer molecules , and to extend the computer molecules to larger spin systems(5 - 7 spins).