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

核磁共振（NMR）量子计算机分子的基本分子特征是(1)每个^ 1h -核吸收峰位于不同的化学位移值（至少0.5 ppm的分离），(2)非等时的^ 1h -核具有较大的耦合常数(J)，(3) ^ 1h核的弛豫时间（T_1）比处理量子力学态的特殊脉冲序列完成辐照所需的时间足够长。本研究合成了1,1-二氯-2-噻吩基环丙烷（3-自旋）、l-氯-2-噻吩基环丙烷（4-自旋）及其相应的溴衍生物，作为合适的量子计算机分子，进行基础核磁共振量子计算机计算实验。观察了合成分子的核磁共振特性，并对其热稳定性和光化学稳定性进行了测试。利用3-自旋和4-自旋计算机分子设计了用于^1H-NMR量子计算实验（Deutsche-Jozsa问题）的特殊脉冲序列，扩展了已有的1-自旋分子（H_2O）脉冲序列。此外，通过扩展Allinger提出的著名的MM3力场，构建了计算量子计算机分子稳定构象的精确力场，并通过将该力场计算的几何形状与实验或量子力学从头计算确定的几何形状进行比较，证实了该力场的可靠性。现在我计划使用3和4自旋计算机分子进行实际的^1H-NMR量子计算实验（Deutsche-Jozsa问题），并将计算机分子扩展到更大的自旋系统（5 - 7自旋）。

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).