Computational methods in organic chemistry. 3. Correction of computed enthalpies for multiple conformations

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Computational methods in organic chemistry. 3. Correction of computed enthalpies for multiple conformations

机译：有机化学中的计算方法。 3.对多种构象的计算焓的校正

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The first explicitly calculated G3(MP2) enthalpies and Gibbs energies of formation for undecane through eicosane are presented. These values, when corrected for the presence of multiple conformations, are found to be within 4 and often 2 kJ/mol of the experimental values. The derivation of the corrections for the enthalpies, which differ from those of the Gibbs energies published earlier, is presented and also applied to the first 10 homologues of the alkene, alkyne, alcohol, and thiol families.

机译：提出了第一个明确计算出的十一碳到二十烷的G3（MP2）焓和吉布斯形成能。当校正了多个构象的存在时，发现这些值在实验值的4kJ / mol以内，通常为2kJ / mol。给出了焓修正的推导，该修正不同于先前发表的吉布斯能量的修正，并且也适用于烯烃，炔烃，醇和硫醇家族的前10个同系物。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第7期|共5页
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正文语种 eng
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AB-INITIO CALCULATIONS; FREE-ENERGIES; THERMOCHEMISTRY; MOLECULES; HEATS; HYDROCARBONS; PREDICTIONS; GAUSSIAN-3; SYSTEM; DFT;

机译：从头计算;自由能;热化学;分子;热;烃;预测;GAUSSIAN-3;系统;DFT;

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Computational methods in organic chemistry. 3. Correction of computed enthalpies for multiple conformations

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