Solvent assisted decomposition of the tetrahedral intermediate of the transesterification reaction to biodiesel production. A density functional study

Emmanuela F. de Lima; Jose Walkimar de M. Carneiro; C. Fenollar-Ferrer; Stanislav Miertus; Sergey Zinoviev; Neyda C. Om Tapanes; Donato A.G. Aranda

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Solvent assisted decomposition of the tetrahedral intermediate of the transesterification reaction to biodiesel production. A density functional study

机译：溶剂辅助的酯交换反应的四面体中间体分解为生物柴油生产。密度泛函研究

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B3LYP/6-31 + G(d) calculations were employed to investigate the mechanism of the transesterification reaction between a model monoglyceride and the methoxide and ethoxide anions. The gas-phase results reveal that both reactions have essentially the same activation energy (5.9 kcal mol~(-1)) for decomposition of the key tetrahedral intermediate. Solvent effects were included by means of both microsolvation and the polarizable continuum solvation model CPCM. Both solvent approaches reduce the activation energy, however, only the microsolvation model is able to introduce some differentiation between methanol and ethanol, yielding a lower activation energy for decomposition of the tetrahedral intermediate in the reaction with methanol (1.1 kcal mol~(-1)) than for the corresponding reaction with ethanol (2.8 kcal mol~(-1)), in line with experimental evidences. Analysis of the individual energy components within the CPCM approach reveals that electrostatic interactions are the main contribution to stabilization of the transition state.

机译：B3LYP / 6-31 + G（d）计算用于研究模型单酸甘油酯与甲醇根和乙醇根阴离子之间的酯交换反应机理。气相结果表明，两个反应对于关键的四面体中间体的分解具有基本相同的活化能（5.9 kcal mol〜（-1））。通过微溶剂化和可极化连续介质溶剂化模型CPCM都包括了溶剂作用。两种溶剂方法都降低了活化能，但是，只有微溶剂模型能够在甲醇和乙醇之间引入一定的区别，从而在与甲醇反应时分解四面体中间体时产生较低的活化能（1.1 kcal mol〜（-1））。），与乙醇（2.8 kcal mol〜（-1））进行相应的反应相比，符合实验证据。对CPCM方法中各个能量成分的分析表明，静电相互作用是稳定过渡态的主要因素。

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来源
《Fuel》 |2010年第3期|685-690|共6页
作者
Emmanuela F. de Lima; Jose Walkimar de M. Carneiro; C. Fenollar-Ferrer; Stanislav Miertus; Sergey Zinoviev; Neyda C. Om Tapanes; Donato A.G. Aranda;
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作者单位

International Center for Science and High Technology - UNIDO, AREA Science Park, Padriciano 99, 34012 Trieste, Italy Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Avenida Trabalhador Sao Carlense, 400, Sao Carlos, SP, Brazil;

International Center for Science and High Technology - UNIDO, AREA Science Park, Padriciano 99, 34012 Trieste, Italy Departamento de Quimica Inorganica, Instituto de Quimica, Universidade Federal Fluminense, Outeiro de Sao Joao Batista, s, 24020-141 Niteroi, RJ, Brazil;

International Center for Science and High Technology - UNIDO, AREA Science Park, Padriciano 99, 34012 Trieste, Italy;

International Center for Science and High Technology - UNIDO, AREA Science Park, Padriciano 99, 34012 Trieste, Italy;

International Center for Science and High Technology - UNIDO, AREA Science Park, Padriciano 99, 34012 Trieste, Italy;

Laboratorio GREENTEC, Escola de Quimica, Universidade Federal do Rio de Janeiro, Av. Brigadeiro Trompowsky s, Centro de Tecnologia E-211, Ilha do Fundao, 21949-900 Rio de Janeiro, RJ, Brazil;

Laboratorio GREENTEC, Escola de Quimica, Universidade Federal do Rio de Janeiro, Av. Brigadeiro Trompowsky s, Centro de Tecnologia E-211, Ilha do Fundao, 21949-900 Rio de Janeiro, RJ, Brazil;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
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关键词
biodiesel; transesterification; solvent effect;

机译：生物柴油酯交换溶剂效应;

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Solvent assisted decomposition of the tetrahedral intermediate of the transesterification reaction to biodiesel production. A density functional study

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