Validation of the M-C/H-C bond enthalpy relationship through application of density functional theory

被引:0
|
作者
Clot, Eric [1 ]
Mégret, Claire [1 ]
Eisenstein, Odile [1 ]
Perutz, Robin N. [2 ]
机构
[1] LSDSMS (UMR 5636, CNRS-UM2), Institut Charles Gerhardt, Université Montpellier 2, 34095 Montpellier Cedex 5, France
[2] Department of Chemistry, University of York, York YO10 5DD, United Kingdom
来源
关键词
63;
D O I
暂无
中图分类号
学科分类号
摘要
Journal article (JA)
引用
收藏
页码:8350 / 8357
相关论文
共 50 条
  • [21] Density functional theory study on the C-H bond activation of alkane by cytochrome P450
    Yoshizawa, K
    OXYGEN AND LIFE: OXYGENASES, OXIDASE AND LIPID MEDIATORS, 2002, 1233 : 191 - 195
  • [22] Hydrogenation of graphene nanoflakes and C–H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study
    Sheng Tao
    Hui-Ting Liu
    Liu-Ming Yan
    Bao-Hua Yue
    Ai-Jun Li
    Advances in Manufacturing, 2017, 5 : 289 - 298
  • [23] Predicting C-H/π interactions with nonlocal density functional theory
    Hooper, Joe
    Cooper, Valentino R.
    Thonhauser, Timo
    Romero, Nichols A.
    Zerilli, Frank
    Langreth, David C.
    CHEMPHYSCHEM, 2008, 9 (06) : 891 - 895
  • [24] Antioxidant activity of phenolic and related compounds:: a density functional theory study on the O-H bond dissociation enthalpy
    Giacomelli, C
    Miranda, FS
    Gonçalves, NS
    Spinelli, A
    REDOX REPORT, 2004, 9 (05) : 263 - 269
  • [25] C1-C2 bond cleavage in vinylidene cyclopropanes:: Theoretical density functional theory study
    Zhanpeisov, NU
    Mizuno, K
    Anpo, M
    Leszczynski, J
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 96 (04) : 343 - 348
  • [26] PtI4-Catlyzed C-H Bond Functionalization in Alkynyl Ether: Density Functional Theory Survey
    Jin, Lu
    Wu, Yong
    Zhao, Xiang
    ORGANOMETALLICS, 2012, 31 (08) : 3065 - 3073
  • [27] Hydrogenation of graphene nanoflakes and C-H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study
    Tao, Sheng
    Liu, Hui-Ting
    Yan, Liu-Ming
    Yue, Bao-Hua
    Li, Ai-Jun
    ADVANCES IN MANUFACTURING, 2017, 5 (03) : 289 - 298
  • [28] Methyl chemisorption on Ni(111) and C-H-M multicentre bonding: a density functional theory study
    Michaelides, A
    Hu, P
    SURFACE SCIENCE, 1999, 437 (03) : 362 - 376
  • [29] C-H BOND-DISSOCIATION OF ACETYLENE - LOCAL DENSITY FUNCTIONAL CALCULATIONS
    HABIBOLLAHZADEH, D
    MURRAY, JS
    GRODZICKI, M
    SEMINARIO, JM
    POLITZER, P
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, 42 (02) : 267 - 272
  • [30] Insights into the metathesis reaction involving M-M, C-C, and M-C triple bonds from computations employing density functional theory on model compounds M2(OH)6 and M2(SH)6, where M = Mo and W
    Chisholm, MH
    Davidson, ER
    Quinlan, KB
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (51) : 15351 - 15358