Rational design of catalysts: How the interplay of activation strain and TS interaction determines barrier heights

被引：0
|
作者：
de Jong, G. Theodoor [1 ]
Bickelhaupt, F. Matthias [1 ]
机构：
[1] Free Univ Amsterdam, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 231卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
625-ORGN
引用
收藏
页数：3
相关论文
共 17 条
  • [1] Activation strain model: Rational design of catalysts
    Bickelhaupt, FM
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U3329 - U3330
  • [2] Rational design of oxide catalysts for carbon dioxide activation and hydrogenation
    Cheng, Zhuo
    Lo, Cynthia S.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
  • [3] Rational design of iron catalysts for C-X bond activation
    Sun, Xiaobo
    Hansen, Thomas
    Poater, Jordi
    Hamlin, Trevor A.
    Bickelhaupt, Friedrich Matthias
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2023, 44 (04) : 495 - 505
  • [4] Protein-ligand interaction in drug design: How rational are we?
    Qiu, Xiayang
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
  • [5] Fragment-oriented design of catalysts based on the activation strain model
    Diefenbach, A
    De Jong, GT
    Bickelhaupt, FM
    MOLECULAR PHYSICS, 2005, 103 (6-8) : 995 - 998
  • [6] Rational design of MoS2-based catalysts toward lignin hydrodeoxygenation: Interplay of structure, catalysis, and stability
    Diao, Xinyong
    Ji, Na
    JOURNAL OF ENERGY CHEMISTRY, 2023, 77 : 601 - 631
  • [7] Rational design of MoS2-based catalysts toward lignin hydrodeoxygenation: Interplay of structure, catalysis, and stability
    Xinyong Diao
    Na Ji
    Journal of Energy Chemistry , 2023, (02) : 601 - 631
  • [8] Rational design of FLP catalysts for reversible H2 activation: A DFT study of the geometric and electronic
    Zhang, Jianyu
    Shao, Youxiang
    Li, Yinwu
    Liu, Yan
    Ke, Zhuofeng
    CHINESE CHEMICAL LETTERS, 2018, 29 (08) : 1226 - 1232
  • [9] How Strain-Release Determines Chemoselectivity: A Mechanistic Study of Rhodium-Catalyzed Bicyclo[1.1.0]butane Activation
    Lai, Wei
    Zhong, Kangbao
    Liu, Song
    Liu, Shihan
    Chen, Haohua
    Ni, Hao
    Zeng, Zhen
    Zhao, Zhuang
    Lan, Yu
    Bai, Ruopeng
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (33): : 7694 - 7701
  • [10] Rational design of FLP catalysts for reversible H2 activation: A DFT study of the geometric and electronic effects
    Jianyu Zhang
    Youxiang Shao
    Yinwu Li
    Yan Liu
    Zhuofeng Ke
    Chinese Chemical Letters, 2018, 29 (08) : 1226 - 1232
12