| Project/Area Number |
12480094
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
情報システム学(含情報図書館学)
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| Research Institution | Kyoto Institute of Technology |
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Principal Investigator |
FUJITA Shinsaku Kyoto Institute of Technology, Department of Chemistry and Materials Technology, Professor, 工芸学部, 教授 (60293982)
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| Project Period (FY) |
2000 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥10,700,000 (Direct Cost: ¥10,700,000)
Fiscal Year 2001: ¥4,000,000 (Direct Cost: ¥4,000,000)
Fiscal Year 2000: ¥6,700,000 (Direct Cost: ¥6,700,000)
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| Keywords | organic reaction / stereochemistry / imaginary transition structure / quantum chemistry / symmetry |
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| Research Abstract |
In order to develop an intelligent computer system for chemistry, we have investigated following items :
1. Development of Information System for Organic Reactions : Algorisms for abstracting information on organic reactions from imaginary transition structures (ITSs) have been investigated and published as a monograph containing 16 chapters (S. Fujita, "Computer-Oriented Representation of Organic Reactions", Yoshioka Shoten, x + 370pp (2001)). This publication has been supported by Grant-in-Aid for Publication of Scientific Research Result 135305 (2001) of Japan Society for the Promotion of Science. On the basis of ITSs, an algorithm for enumerating reaction types has been developed and implemented by means of the C language. A search engine named ITS Producer has been developed as a common tool for retrieval of various organic-reaction database. Stereochemical information on flexible cyclohexane derivatives has been manipulated in the light of the pseudo-point-group approach. The sphericity concept proposed by us has been applied to formulate stereochemisty in a molecule and stereoisomerism among molecules.
2. Application of Quantum-Chemical and Related Computation of Organic Reactions : To treat molecular symmetry by computer, unit-subduced-cycle-index (USCI) methods and characteristic-monomial (CM) method have been compared as tools of isomer enumeration, where chemical combinatorics are shown to be effective to estimate the sizes of organic reaction database.
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