Density functional theory carbon monoxide

Ac, acetyl AONs, antisense oligonucleotides B, boat Bn, benzyl Bz, benzoyl C, chair CD, circular dichroism CO, carbon monoxide ConA, concanavalin A DAST, diethylaminosulfur trifluoride DFT, density functional theory DMDO, dimethyldiox-irane DMT, dimethoxytriphenylmethyl DNA, deoxyribonucleic acid dsDNA, double-stranded DNA E, envelope Fmoc, fluorenylmethyloxycarbonyl GlcNAc, /V-acetylglucosamine ITC, isothermal titration calorimetry kcat, catalytic rate constant Aa, association constant K, inhibition constant KM, Michaelis constant LiSPh, lithium thiophenolate LPS, lipopolysaccharide pM, micromolar MMT,... 

Narayanasamy, J., Anderson, A. (2003). Mechanism for the electrooxidation of carbon monoxide on platinum by HjO. Density functional theory calculation. /. Electroanalytical Chem. 554-555,35-40. 

While stable binary actinide carbonyls are still unknown, research in this area focused mainly on the detection and theoretical investigation of unstable molecules such as the monocarbonyl complexes of thorium and uranium. The possible molecular structures U-GO, U-OG, and GUO of carbon monoxide interacting on a uranium metal surface have been studied by density functional theory (DFT).14 GUO has been produced experimentally by reaction of laser-ablated U atoms with CO in excess argon and trapped in a triplet state in solid argon at 7 K.15 Studies of the reaction of thorium atoms with CO have been carried out. The reaction of laser-ablated thorium atoms with carbon monoxide in excess neon gave the first thorium carbonyl complex, Th-GO, which rearranges photochemically to CThO (Scheme l).16... 

Wasileski SA, Koper MTM, Weaver MJ (2001) Field-dependent chemisorption of carbon monoxide on platinum-group (111) surfaces relationships between binding energetics, geometries, and vibrational properties as assessed by density functional theory. J Phys Chem B 105 3518-3530... 

The coverage dependence of the chemical shift and the coupling shift of the stretch vibration of carbon monoxides adsorbed on a Cu(lOO) surface are studied based on cluster model calculations using density functional theory (DFT) with local density approximation. It is found that the Cu 4sp conduction band electrons dominate the interaction with the CO 27t orbitals, leading to an abnormal, red chemical shift. 

Z. Feng, C. Liang, W. Wu, Z. Wu, A. R. Santen and C. Li. Carbon monoxide adsorption on molybdenum phosphides Fourier transform infrared spectroscopic and density functional theory studies. /. Phys. Chem. B 107, 2003,13698—13702. 

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