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 ...
Although the literature is vast, the mechanism for the formation of H2 is still unclear. In particular, little has been done to investigate the potential of molecular orbital theory to distinguish different mechanism possibilities. In this work, we used molecular orbital theory to demonstrate a ...
1c), implying that we could potentially trap co-crystals of AaNGT complexed to UDP-Glc mimetics and the peptide. Note that similar results with the sugar nucleotides were previously found for other NGTs and AaNGT20,28,30. We then performed isothermal titration calorimetry (ITC) experiments ...
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...
Natural Bond Orbital analysis was applied to study trendsin charge distribution and the degree of charge transfer in key structuresalong the minimum-energy pathway. The process of aluminum insertioninto CO 2 is discussed in the context of analogous processesfor boron and first-row transition metals....
Synthesis, emission and molecular orbital studies of luminescent zirconium thiolate complexes. Crystal structure of [Zr(eta(5)-C5Me5)(2)-(SBuII)(2)] A series of luminescent zirconium thiolate complexes [Zr(eta(5)-C5Me5)(2)(ER)(2)] (E = S, R = Bu-n, C6H4But-p, C6H4Cl-p or...
For the most easily ionized orbital of both N/sub 2/ and especially CO, the ionization potential has a remarkably low value at about one-third the equilibrium separation. To adequately describe this orbital an extra s function having a smaller zeta than the smallest one in the united atom ...
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 compounds are both...
A second version of mechanochemical triggering, in which compression of the axial Co–N bond in the transition state for Co–C bond homolysis stabilizes the transition state by increased Co–N orbital overlap, has also been investigated. Stretching the Co–C bond to simulate the approach to the...
For the polyene, the band will be half-filled, and so the chain could exhibit metallic behavior if the level spacing is ≪kBT. Similarly, each atom of an alkali metal contributes one electron from its highest occupied ns orbital (n = 2, Li; n = 3, Na, etc.). Because on...