Charge donation to and dearomatization of benzene attending complexation: DFT estimates of binding energies of TpMXO(L) with benzene, for Tp = hydridotris(pyrazolyl) borate, MXO = MoNO, ReCO, and WNO, and L = ammonia,N-methylimidazole, pyridine, phosphine, methyl isocyanide, and carbon monoxide

2004 ◽  
Vol 26 (2) ◽  
pp. 194-200 ◽  
Author(s):  
W. Dean Harman ◽  
Carl Trindle
Keyword(s):  
Carbon Monoxide ◽  
Binding Energies ◽  
Methyl Isocyanide

ChemInform Abstract: COMPETITIVE REACTIONS OF COORDINATED CARBON MONOXIDE AND METHYL ISOCYANIDE WITH AMINES

1974 ◽  
Vol 5 (27) ◽  
pp. no-no
Author(s):  
R. J. ANGELICI ◽  
P. A. CHRISTIAN ◽  
B. D. DOMBEK ◽  
G. A. PFEFFER
Keyword(s):  
Carbon Monoxide ◽  
Competitive Reactions ◽  
Methyl Isocyanide

The Molecular Adsorption of Carbon Monoxide on Cobalt Surfaces: A Dft Study

2017 ◽  
Vol 42 (1) ◽  
pp. 89-98 ◽  
Author(s):  
Fatemeh Borji ◽  
Ali Nakhaei Pour ◽  
Javad Karimi ◽  
Mohammad Izadyar ◽  
Zahra Keyvanloo ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Molecular Adsorption ◽  
Cobalt Metal ◽  
Total Density ◽  
The Face ◽  
Adsorption Energies ◽  
Comparison Of The Results

The theoretical molecular adsorption energies, vibrational frequencies and total density of states of carbon monoxide (CO) on the (100), (110) and (111) surfaces of the face-centred cubic (FCC) crystalline phase of metallic cobalt were investigated using density functional theory calculations. The on-top adsorption state and three surface coverages were used for comparison of the results. The geometries of cobalt FCC surfaces, as well as those with adsorbed CO molecules and the CO binding energies were calculated with the generalised gradient approximation (GGA-D) using the revised revPBE-D3(BJ) functional. The theoretical results for adsorption energies of carbon monoxide were proportional to the electron density of the cobalt surfaces, according to the following order: FCC (100) > FCC (110) > FCC (111). For CO adsorbed on the surface of cobalt metal the C–O distance increases, producing a weakening of the bond and the calculated stretching frequency decreases when compared with the isolated molecule.

Carbon monoxide and methyl isocyanide cmplexes of methylatobis(dimethylglyoximato)cobalt(III)

1971 ◽  
Vol 93 (7) ◽  
pp. 1790-1791 ◽  
Author(s):  
Theodore Lawrence Brown ◽  
Albert W. Herlinger
Keyword(s):  
Carbon Monoxide ◽  
Methyl Isocyanide
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