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双12二三氟甲基乙烯12二硫基镍与丁二烯反应的溶剂效应
Authors
孙丽丽
温浩
赵月红
韩清珍
Publication date
1 January 2010
Publisher
Abstract
采用密度泛函理论(DFT)在B3LYP/6-31G(d)水平上研究了双1,2-二(三氟甲基)乙烯-1,2-二硫基镍(NiS2C2(CF3)22)与丁二烯的反应机理.采用极化连续介质模型(PCM),考察了溶剂对各反应驻点的电荷分布、偶极矩、溶剂化自由能的影响.计算结果表明:NiS2C2(CF3)22与丁二烯的反应为前线轨道对称性匹配的协同反应,溶剂介电常数的增大有利于稳定各反应驻点.同时在同种溶剂中,过渡态和产物稳定的程度大于反应物,从而反应更加容易进行
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Institutional Repository of Institute of Process Engineering, CAS (IPE-IR)
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oai:ir.ipe.ac.cn:122111/46963
Last time updated on 11/04/2021
Institutional Repository of Institute of Process Engineering, CAS (IPE-IR)
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oai:ir.ipe.ac.cn:122111/46965
Last time updated on 11/04/2021
Institutional Repository of Institute of Process Engineering, CAS (IPE-IR)
See this paper in CORE
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oai:ir.ipe.ac.cn:122111/37400
Last time updated on 05/12/2019
Institutional Repository of Institute of Process Engineering, CAS (IPE-IR)
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:ir.ipe.ac.cn:122111/37398
Last time updated on 05/12/2019