| 气态丙烯酸光致脱羧反应AM1法研究 |
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| 引用本文： | 方维海,方德彩,刘若庄.气态丙烯酸光致脱羧反应AM1法研究[J].物理化学学报,1993,9(6):788-790. |
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| 作者姓名： | 方维海 方德彩 刘若庄 |
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| 作者单位： | Department of Chemistry, Beijing Normal Univeristy, Beijing 100875 |
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| 基金项目： | 国家自然科学基金，国家分子动力学重点实验室资助 |
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| 摘 要： | 半经验的自洽场分子轨道法(AM1)被用来研究激发单态(~1ππ~*)和三态(~3ππ~*)丙烯酸的脱羧反应. 计算结果支持Robert等人提出的光解机理. 与实验结合. 进一步推测, 丙烯酸光致脱羧反应的第一步, 是沿单态途径进行, 第二步沿三态途径进行. 单态和三态反应途径中的反应物、过渡态、中间体和产物都用能量梯度技术进行了优化. 对于过渡态和中间体, 还作了振动分析, 确证它们分别是一级鞍点和能量极小值点.
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| 关 键 词： | 丙烯酸 光致脱羧反应 半经验自洽场分子轨道法 |
| 收稿时间： | 1992-05-12 |
| 修稿时间： | 1992-10-12 |
AM1 STUDY OF THE PHOTODECARBOXYLATION REACTION OF ACRYLIC ACID IN THE GAS PHASE |
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| Fang Weihai Fang Decai Liu Ruozhuang.AM1 STUDY OF THE PHOTODECARBOXYLATION REACTION OF ACRYLIC ACID IN THE GAS PHASE[J].Acta Physico-Chimica Sinica,1993,9(6):788-790. |
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| Authors: | Fang Weihai Fang Decai Liu Ruozhuang |
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| Institution: | Department of Chemistry, Beijing Normal Univeristy, Beijing 100875 |
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| Abstract: | In this parper,the decarboxylation reaction of acrylic acid in the singlet and triplet excitedstates were investigated by semi-empirical self-consistent-field molecular orbital method(AM1).Our results support the mechanism of photolysis proposed th Robert.In combintion with ex-periment,it can be deduced that the first step of photodecarboxylation reaction is in the singletpathway,the second step in triplet pathway.The reactants,transition states,reaction intermedi-ates and products corresponding to the singlet and triplet pathways were optimized by gradienttechniques.All of the transition states and intermediates were confirmed by full vibrational anal-ysis. |
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| Keywords: | Acrylic acid Photodecarboxylation reaction Semi-empirical self-consistentfield molecular ordital method |
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