Ab-initio molecular dynamics study of the S(N)2 reaction Cl-+ClCH2CN

Pagliai M.; Cardini G.; Schettino V.; Raugei S.

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Ab-initio molecular dynamics study of the S(N)2 reaction Cl-+ClCH2CN

机译：S（N）2反应Cl- + ClCH2CN的从头算分子动力学研究

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Ab-initio molecular dynamics has been used to investigate the S(N)2 reaction Cl-+ClCH2CN using two different exchange-correlation functionals. The results have been compared with available experimental data and with calculations at the MP2/6-311+G(d,p) level of theory. As a reference, comparison has also been made with calculations for the Cl-+CH3Cl reaction, for which accurate experimental data and higher level ab-initio calculations are available. The similar to0 K energy profile has been calculated. It has been found that the minimum energy reaction pathway is characterized by the formation of a strong H-bond. Differences in the electron distribution along the pathway of the two reactions have also been discussed. [References: 90]

机译：从头算分子动力学已被用来研究S（N）2反应Cl- + ClCH2CN的使用两个不同的交换相关功能。将结果与可用的实验数据进行了比较，并与MP2 / 6-311 + G（d，p）的理论水平进行了比较。作为参考，还与Cl- + CH3Cl反应的计算进行了比较，可以得到准确的实验数据和更高水平的从头算。已计算出近似于0 K的能量分布。已经发现最小能量反应途径的特征在于形成强H键。还讨论了沿着两个反应途径的电子分布的差异。 [参考：90]

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《Physical chemistry chemical physics: PCCP》 |2001年第13期|共8页
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Pagliai M.; Cardini G.; Schettino V.; Raugei S.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;物理学;
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1. Ab-initio molecular dynamics study of the S(N)2 reaction Cl-+ClCH2CN [J] . Pagliai M., Cardini G., Schettino V., Physical chemistry chemical physics: PCCP . 2001,第13期

机译：S（N）2反应Cl- + ClCH2CN的从头算分子动力学研究
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Ab-initio molecular dynamics study of the S(N)2 reaction Cl-+ClCH2CN

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