典型文献
Mechanistic investigation of zwitterionic MOF-catalyzed enyne annulation using UNLPF-14-MnⅢ as catalyst
文献摘要：
Hybrid quantum mechanics/molecular mechanics calculations were performed to elucidate how[MnⅢ porphyrin]+X--based metal-organic frameworks(MOFs)catalyze the[2+1]cycloisomerization of enynes and why zwitterionic MOFs exhibit strong activity in Lewis acid catalysis.The calculations showed that zwitterionic MOFs have a"pure cationic active center"leading to a concerted nucleophilic attack pathway with lower barriers.In contrast,metals with coordinating anions have reduced electrophilicity,resulting in a stepwise radical-type pathway with much higher barriers.Further calculations showed the nature of catalysis was strongly depended on the charge on the anion ligand.A good linear relationship between the NPA charge and barrier was found,and verified by 73 anions with small derivations,which presents a universal adaptive character for various coordinated anions.
文献关键词：
中图分类号：
作者姓名：
Taotao Liu;Ruihong Duan;Yanyan Wang;Shijun Li;Lingbo Qu;Jinshuai Song;Qiang Liu;Yu Lan
作者机构：
Green Catalysis Center,and College of Chemistry,Zhengzhou University,Zhengzhou 450001,China;Center of Basic Molecular Science(CBMS),Department of Chemistry,Tsinghua University,Beijing 100084,China;College of Chemistry and Chemical Engineering,Henan Institute of Science and Technology,Xinxiang 453000,China;School of Chemistry and Chemical Engineering,and Chongqing Key Laboratory of Theoretical and Computational Chemistry,Chongqing University,Chongqing 400030,China
文献出处：
引用格式：
[1]Taotao Liu;Ruihong Duan;Yanyan Wang;Shijun Li;Lingbo Qu;Jinshuai Song;Qiang Liu;Yu Lan-.Mechanistic investigation of zwitterionic MOF-catalyzed enyne annulation using UNLPF-14-MnⅢ as catalyst)[J].中国化学快报（英文版）,2022(09):4281-4286
A类：
enyne,UNLPF,cycloisomerization,electrophilicity
B类：
Mechanistic,investigation,zwitterionic,catalyzed,annulation,using,Mn,catalyst,Hybrid,quantum,mechanics,molecular,calculations,were,performed,elucidate,porphyrin,+X,organic,frameworks,MOFs,2+1,enynes,why,exhibit,activity,Lewis,acid,catalysis,showed,that,have,pure,cationic,active,center,leading,concerted,nucleophilic,attack,pathway,lower,barriers,In,contrast,metals,coordinating,anions,reduced,resulting,stepwise,radical,type,much,higher,Further,nature,was,strongly,depended,charge,ligand,good,linear,relationship,between,NPA,found,verified,by,small,derivations,which,presents,universal,adaptive,character,various,coordinated
AB值：
0.640113
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机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
