Orientation of ethoxy, mono-, di-, and tri-fluoroethoxy on Cu(1 1 1): A DFT study

Journal of Molecular Catalysis A: Chemical

Volumn 228, Issue 1-2 SPEC. ISS., 2005, Pages 77-82

  Li, Xin ^a   Gellman, Andrew J ^b   Sholl, David S ^b  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

Hydride elimination; Binding energies; Density functional theory; Fluoroethoxy; Transition states

Indexed keywords

ADSORPTION; CHEMICAL BONDS; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION;

RELATIVE BINDING ENERGIES; TRI-FLUOROETHOXY;

MOLECULAR ORIENTATION;

COPPER DERIVATIVE;

ADSORPTION; BINDING AFFINITY; BINDING SITE; CHEMICAL STRUCTURE; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; ENERGY; EXPERIMENT; INFRARED SPECTROSCOPY; PREDICTION; QUANTITATIVE ANALYSIS; STRUCTURE ANALYSIS; SURFACE PROPERTY; THEORETICAL STUDY;

EID: 12844283494     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2004.09.072     Document Type: Conference Paper

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