Transition state analysis of stereo-selectivity on Diels-Alder reactions of 5-substituted 1,3-cyclopentadienes.
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Accession number;04A0436016
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| Title;Transition state analysis of stereo-selectivity on Diels-Alder reactions of 5-substituted 1,3-cyclopentadienes. |
| Author;
KIRI SHINGO
(Kagoshima Univ., Fac. Engineering, JPN)
ODO YUKA
(Kagoshima Univ., Fac. Engineering, JPN)
OMAR H I
(Kagoshima Univ., Fac. Engineering, JPN)
SHIMO TETSURO
(Kagoshima Univ., Fac. Engineering, JPN)
SOMEKAWA KEN'ICHI
(Kagoshima Univ., Fac. Engineering, JPN)
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Journal Title;Nippon Kagakkai Koen Yokoshu
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Journal Code:S0493A
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ISSN:0285-7626
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VOL.84th;NO.1;PAGE.9(2004)
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| Figure&Table&Reference;TBL.1, REF.3 |
| Pub. Country;Japan |
| Language;Japanese |
| Abstract;We calculated transition state energy about endo and syn stereo selectivity for Diels-Alder reactions of 5-fluoro-1,3-cyclopentadiene(CP) and 5-methyl-CP. By comparison and analysis using PM5 and B3LYP/6-31+G(d) etc., we explained the origin of the stereo selectivity by dividing the energies including TS for each reactant through the reaction coordinates of the IRC energy surface. (author abst.) |
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