DFT virtual screening identifies rhodium-amidinate complexes as potential homogeneous catalysts for methane-to-methanol oxidation

ACS Catalysis

Volumn 4, Issue 12, 2014, Pages 4455-4465

  Fu, Ross ^a   Nielsen, Robert J ^a   Goddard, William A ^a   Fortman, George C ^b   Gunnoe, T Brent ^b  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF VIRGINIA   (United States)

Author keywords

amidinate; C H activation; catalysis; fluorinated ligands; methane functionalization; quantum mechanical screening; rhodium

Indexed keywords

ACTIVATION ANALYSIS; ACTIVATION ENERGY; BIOACTIVITY; CATALYSIS; CATALYSTS; CHEMICAL BONDS; ELECTRONEGATIVITY; LIGANDS; METHANE; ORGANOMETALLICS; QUANTUM THEORY; RHODIUM; SOLVENTS; TEMPERATURE;

AMIDINATES; C-H ACTIVATION; FLUORINATED LIGANDS; METHANE FUNCTIONALIZATION; QUANTUM MECHANICAL;

RHODIUM COMPOUNDS;

EID: 84915785452     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs5005322     Document Type: Article

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