title: Linear correlation between the C-H activation barrier and the C-Cu/C-H bond dissociation energy gap in Cu-promoted C-H activation of heteroarenes.
abstract: DFT calculations indicate a linear correlation between the C-H activation barrier and the C-Cu/C-H bond dissociation energy gap in Cu-promoted C-H activation of heteroarenes.
authors.affiliation: Department of Chemistry, University of Science and Technology of China, Hefei 230026, PR China. fuyao@ustc.edu.cn.
authors.forename: Qianqian
authors.initials: Q
authors.lastname: Lu
authors.forename: Haizhu
authors.initials: H
authors.lastname: Yu
authors.forename: Yao
authors.initials: Y
authors.lastname: Fu
mesh_terms: D002244:Carbon / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D006571:Heterocyclic Compounds / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D006571:Heterocyclic Compounds; D006841:Hydrocarbons, Aromatic; D002244:Carbon; D003300:Copper