Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides

Piotr I. Demyanov; Eugene M. Myshakin; Gernot Boche; Valery S. Petrosyan; Leonid N. Alekseiko

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Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides

机译：从头算MO和密度泛函理论研究取代基对电子对氯化苄的影响

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Reductive cleavage of para-substituted benzyl chlorides 4-Y-C_6H_4CH_2Cl (Y = NH_2, MeO, Me, H, F, Cl, CH_3, NO_2) (1) and of C_6F_5CH_2Cl (2) has been studied by MP2 and DFT methods. In contrast to the MP2 calculations, DFT calculations reveal the formation of radical anions from benzyl chlorides including those bearing donor substituents. The calculations also show the possibility of the formation of complexes of benzyl radicals with the chloride anion along the path of the reductive cleavage.

机译：已通过MP2和DFT方法研究了对位取代的苄基氯4-Y-C_6H_4CH_2Cl（Y = NH_2，MeO，Me，H，F，Cl，CH_3，NO_2）（1）和C_6F_5CH_2Cl（2）的还原裂解。与MP2计算相反，DFT计算揭示了由苄基氯（包括带有给体取代基的那些）形成的自由基阴离子。该计算还显示出沿还原性切割的路径形成苄基与氯离子的络合物的可能性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第51期|共5页
作者
Piotr I. Demyanov; Eugene M. Myshakin; Gernot Boche; Valery S. Petrosyan; Leonid N. Alekseiko;
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中图分类物理化学（理论化学）、化学物理学;
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1. Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides [J] . Piotr I. Demyanov, Eugene M. Myshakin, Gernot Boche, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第51期

机译：从头算MO和密度泛函理论研究取代基对电子对氯化苄的影响
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Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides

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