| THEORETICAL STUDY ON THE 1,4-CYCLO-ADDITION REACTION BETWEEN SINGLET OXYGEN (~(1)O_(2)) AND IMIDAZOLE |
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| 作者姓名： | 丁燕波 刘新厚 傅孝愿 |
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| 作者单位： | Department of Chemistry，Beijing Normal University，Beijing 100875，PRC，Institute of Photographic Chemistry，Academia Sinica，Beijing 100101，PRC，Department of Chemistry，Beijing Normal University，Beijing 100875，PRC |
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| 基金项目： | Project supported by the Young Scientist Foundation of Academia Sinica. |
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| 摘 要： | Quantum chemical ab initio method has been used to study the cycloaddition reaction between singlet oxygen and imidazole theoretically. The intermediate product, an endoper-oxide, of which the structure has not yet been found experimentally was optimized by using energy gradient method. The transition state (TS) structure of this reaction was also located on the potential energy surface and characterized. From the structural features of the TS, e.g. the transition vector of the imaginary vibration mode, as well as the interaction of orbitals, it is realized that this cycloaddition is a synchronous concerted reaction. The activation barriers calculated are 69.5 kJ·mol (forward reaction) and 140.4 kJ·mol-1 (backward reaction) respectively (6-31G results).
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THEORETICAL STUDY ON THE 1,4-CYCLO-ADDITION REACTION BETWEEN SINGLET OXYGEN (~(1)O_(2)) AND IMIDAZOLE |
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| DING YAN-BO.THEORETICAL STUDY ON THE 1,4-CYCLO-ADDITION REACTION BETWEEN SINGLET OXYGEN (~(1)O_(2)) AND IMIDAZOLE[J].Science in China(Chemistry),1991(12). |
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| Authors: | DING YAN-BO |
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| Abstract: | |
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| Keywords: | imidazole singlet oxygen cycloaddition |
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