Molecular orbital calculations are performed using cluster models for M12K2CO, M12CO, and K2CO (M = Cu and Ag) to investigate the mechanism of CO stretching frequency shifts in CO/K/Cu(001) and CO/K/Ag(001). In the calculations, the Cu C and Cu K distances are optimized at the ...
it is intriguing to understand why Nature has chosen the amide group of Asn residues, which is one of the least reactive nucleophiles in proteins, for glycosylation. Although the exact reason for selecting Asn residues for glycosylation remains unknown, we can investigate the mechanistic strategies...
An atom superposition and electron delocalization molecular orbital (ASED-MO) study has been made of the electrochemical oxidation of the CO poison on the Pt anodes that is generated during methanol fuel cell operation. The interaction of CO(ads) with the oxidant OH(ads) is shown to be produc...
Interactive 3D chemistry animations of reaction mechanisms and 3D models of chemical structures for students studying University courses and advanced school chemistry hosted by University of Liverpool
In the favored lyingdown CO configuration on the W(110) and W(100) surfaces, 4 and 1 donation interactions, coupled with the familiar 5 donation to the surfaces and back-donations to the CO 2 orbital, are responsible for adsorption to the surface. 展开 ...
those of theπorbital more so than those of the lone pair. Simultaneously, the LUMO significantly decreases in energy (Fig. 1). The vacantπ*CSorbital calculated for thioformaldehyde is 2.8eV lower in energy than the vacantπ*COorbital of formaldehyde.37Therefore,thiocarbonyl compoundsare both ...
Whereas, the lowest unoccupied molecular orbital of PNTP is 1.6 eV higher compared with the Fermi level of silver (Figure 1a). Thus, the Fermi level is a reference for understanding the equilibrium electronic energy of a metal, which is located in the highest occupied level when the ...
Chemical reactivity analysis of the CO + OH and CO + HO2 reactions Electrostatic potentialsFrontier molecular orbital energiesThe kinetics and reactivity associated with the CO + OH and CO + HO 2 reactions were analyzed based... H Sun,CK Law - 《Journal of Molecular Structure Theochem》 被引...
(the lowest unoccupied molecular orbital) level, higher dielectric constant, and weaker crystallinity. When paired with PM6, o-BTP-eC9 based OSC exhibits a comparable PCE of 18.7% with that of BTP-eC9 based OSC (18.9%). And the energy loss in PM6:o-BTP-eC9 device is 41 meV ...
A new experimental technique is described whereby the soft X-ray CrLIII, CrK and OK emission and absorption spectra are combined and used to construct empirically a complete molecular orbital diagram for simple chromium-oxygen compounds. All spectral components are assigned specific transitions associated...