Competitive activation of C-H and C-F bonds in gas phase reaction of Ir + with CH 3F: A DFT study

Journal of Organometallic Chemistry

Volumn 717, Issue , 2012, Pages 195-201

  Jin, Yan Zi ^a,b   Wang, Yong Cheng ^a   Geng, Zhi Yuan ^a   Wang, Huan Jiang ^a   Gan, Yan Zhen ^a  

^a NORTHWEST NORMAL UNIVERSITY   (China)

^b ANKANG UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Donor acceptor model; Exothermic; Spin forbidden

Indexed keywords

C-F BONDS; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT STUDY; DONOR-ACCEPTORS; ELIMINATION REACTION; EXOTHERMIC; EXPERIMENTAL OBSERVATION; GAS-PHASE REACTIONS; REACTION MECHANISM; REACTION PATHWAYS; SPIN-FORBIDDEN; TRIPLET SURFACES;

IRIDIUM; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SURFACE REACTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 84866016219     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2012.07.017     Document Type: Article

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