| Project/Area Number |
11650852
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
工業物理化学
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| Research Institution | Osaka Sangyo University |
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Principal Investigator |
SAKAI Shogo Osaka Sangyo University Professor, 工学部, 教授 (40221262)
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| Co-Investigator(Kenkyū-buntansha) |
TAKANE Shinya Osaka Sangyo University Associate Professor, 工学部, 助教授 (20243199)
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| Project Period (FY) |
1999 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥3,400,000 (Direct Cost: ¥3,400,000)
Fiscal Year 2001: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 2000: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 1999: ¥2,000,000 (Direct Cost: ¥2,000,000)
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| Keywords | electro-cyclic reaction / Cope rearrangements / 1,3-Dipolar / CiLC-IRC / IMiC MO / ab initio MO / ぺり環状反応 / IMiC MO / ab innitio MO / o-Xylylene / ab initio MO / 芳香族性 / 視覚化プログラム / Diels-Alder反応 / Conical Intersection / ヘキサトリエン / ブタジェン |
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| Research Abstract |
Four projects as peri-cyclic reactions were investigated by theoretical methods.
(1) The substitution effects of phenyl group for the Cope rearrangements of 1,5-hexadiene. From our calculation results, the Cope rearrangement is classified into two types: concerted reaction through the transition state with aromaticity and bi-radical path with intermediate.
(2) The CiLC- IRC analysis for the reaction mechanisms of cyclic reactions of two ethylene. The two reaction mechanisms, supra and antara, for cyclic reaction of two ethylene were analyzed by the CiLC-IRC method. The both reaction mechanisms occur through the sudden polarized states, and are in the control of overlap between both orbitals.
(3) The CiLC-IRC analysis for the reaction mechanisms of 1,3-Dipolar reactions. The reaction mechanisms of 1,3-Dipolar reaction were investigated by ab initio MO methods. The activation energies are govern with the dissociation energies of bi-radical type for double bond part.
(4) The development of the molecular orbital methods including solvent effects for the molecular dynamics. New molecular orbital method (IMiC MO) for molecular dynamics were presented.
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