CAS OpenIR
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
孙丽丽; 赵月红; 韩清珍; 温浩
2010
Source Publication物理化学学报
ISSN1000-6818
Volume000Issue:012Pages:3345
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.
Language英语
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/37400
Collection中国科学院过程工程研究所
Affiliation中国科学院过程工程研究所
First Author Affilication中国科学院过程工程研究所
Recommended Citation
GB/T 7714
孙丽丽,赵月红,韩清珍,等. 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[J]. 物理化学学报,2010,000(012):3345.
APA 孙丽丽,赵月红,韩清珍,&温浩.(2010).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.物理化学学报,000(012),3345.
MLA 孙丽丽,et al."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".物理化学学报 000.012(2010):3345.
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