| Budget Amount *help |
¥6,050,000 (Direct Cost: ¥5,600,000、Indirect Cost: ¥450,000)
Fiscal Year 2007: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2006: ¥4,100,000 (Direct Cost: ¥4,100,000)
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| Research Abstract |
The target of this project is to study a database system for stereochemistry on the basis of the USCI (unit subduced cycle index) approach, which has been developed by us (S.Fujita, "Symmetry and Combinatorial Enumeration in Chemistry", Springer-Verlag, 1991). To do this task, we have restructureed the present terminology of stereochemistry, where we (1) reconstructed the theory of stereochemistry on a mathematical basis, (2) developed novel representations which are familiar to organic chemists, and (3) manipulated them by computer after creating new algorithms.
As for Item (1), we have developed new concepts "RS-stereoisomers" and "stereoisograms" so as to bring out a final solution for avoding the confusion between prochirality and prostereogenicity.
As for Item (2), we have developed a new concept "mandala", which provides the USCI approach with a diagrammatical approach. Thereby, the USCI approach which was originally formulated mathematically has obtained an alternative intuitive formulation.
As for Item (3), we have developed "the proligand method" as a new method for enumerating stereoisomers. This method has been applied to the enumeration of monosubstituted alkanes, where three algorithms have been implemented in order to conduct computation by means of the Maple and Mathematica programming languages. The results have been further applied to a long-standing problem (during about 130 years after Cayley and van't Hoff), i.e., the enumeration of alkanes as stereoisomers. The problem has been solved by means of two methods based on the proligand method.
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