Density functional theory oxygenation

Eligh performance liquid chromatography Density functional theory Oxygen reduction reaction Rotating disk electrode Rotating ring disk electrode... 

Another stndy on binding to NHC complexes, that combined experiments and DFT (density functional theory) calculations was recently reported on a ruthenium system. This study shows the reversible binding of oxygen to the tetra-NHC complex [Ru(NHC) H)][BAr/] 6 (BAr/ = B (3,5-CF3) C H3 ), which leads to complex 7 (Scheme 10.2) [12]. Unexpectedly, the chemical shift of the hydride ligand undergoes a large downfield shift upon coordination to (from -41.2 ppm... 

Karlberg GS, Rossmeisl J, Nprskov JK. 2007b. Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory. Phys Chem Chem Phys 37 5158-5161. 

Sljivancanin Z, Hammer B. 2002. Oxygen dissociation at close-packed Pt terraces, Pt steps, and Ag-covered Pt steps studied with density functional theory. Surf Sci 515 235-244. 

Vassilev P, Koper MTM. 2007. Electrochemical reduction of oxygen on gold surfaces A density functional theory study of intermediates reaction paths. J Phys Chem C 111 2607-2613. 

The protocol developed by Jacobsen and Katsuki for the salen-Mn catalyzed asymmetric epoxidation of unfunctionalized alkenes continues to dominate the field. The mechanism of the oxygen transfer has not yet been fully elucidated, although recent molecular orbital calculations based on density functional theory suggest a radical intermediate (2), whose stability and lifetime dictate the degree of cis/trans isomerization during the epoxidation <00AG(E)589>. 

Density Functional Theory Research on Oxygen Adsorption on Pyrite (100) Surface... 

Sun Wei, Hu Yuehua, Qiu Guanzhou, Qin Wenqing, 2004a. Oxygen adsorption pyrite (100) surface by density functional theory. J. Cent. South Univ. Technol., 11(4) 385 - 390 Sun Wei, Hu Yuehua, Qin Wenqing, 2004b. DFT research on activation of sphalerite. Trans. Nonferrous Met. Soc. China, 14(2) 376-382... 

Fig. 4. Decaniobate Nbi0O286 ion. Symmetrically equivalent oxygen atoms are shown in different colors. The niobium ions are labeled 1,2,3, as shown in the Figure. The oxygen atoms are then labeled with respect to the numbers on the niobium atoms, and whether they are bridging (p) or terminal (r ). Bond lengths are compared for density functional theory in continuum solvent versus model predictions as averaged over a molecular dynamics simulation in water. DFT-calculated bond lengths are above, and model predictions are below, given in angstroms.

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