The reaction of [RuHCl(CO)(PPh3)3] with pyrimidine gives [RuHCl(CO)(PPh3)2(C4H4N2)]. The compound has been studied by IR, UV-Vis and X-ray crystallography. The molecular orbital diagram of the complex has been calculated with density functional theory (DFT). The spin-allowed singlet-...
A schematic bonding diagram is shown on the left, the corresponding molecular orbitals are shown on the right. The three atoms or groups of atoms bonded to the carbonyl carbon of an aldehyde or a ketone are not equivalent, but the bond angles around the carbonyl carbon atom in aldehydes and...
Molecular engineering via functionalization has been a great tool to tune noncovalent intermolecular interactions. Herein, we demonstrate three-dimensional highly crystalline nanostructuredD(C7CO)-BTBTfilms via carbonyl-functionalization of a fused thienoacene π-system, and strong Raman signal enhancements in...
Fig. 3: Phase diagram of the oxygen-terminated diamond (110) surface. The diagram is presented as a function of both temperature, T, and pressure, p, and shows the three most stable oxygen-terminated diamond (110) surface phases. Full size image Previous experimental studies on the oxygenatio...
(e) at 2560–3000 cm−1 and corresponding to the peak intensity of H2O2 stretching vibrations changes; (f) Gibbs free energy diagram of the CO group of PI-COFs by the indirect 2e- ORR pathway and (g) corresponding to schematic diagram; (h) Schematic illustration revealing photocatalytic...
lap of the remaining p orbitals—again, you can see this for formaldehyde in the diagram. O C H H C–O σ bond made from overlap of sp 2 orbital on each of C and O C–O π bond made from overlap of p orbital on C and on O O H H formaldehyde (methanal, CH 2 O) remai...
•the carbonyl carbon is sp 2 hybridised and three sigma (σ) bonds are planar •the unhybridised 2p orbital of carbon is at 90° to these •it overlaps with a 2p orbital of oxygen to form a pi (π) bond •as oxygen is more electronegative than carbon the bond is polar ...
•itoverlapswitha2porbitalofoxygentoformapi(π)bond •asoxygenismoreelectronegativethancarbonthebondispolar Naming•aldehydesendin...AL •ketonesendin...ONE •pickthelongestchainofcarbonatomswhichincludestheC=O •substituentpositionsarebasedonthecarbonwiththeOattached ...
Contour line diagram of the Laplacian of electron density of the CH3CHO···SCS(a), CH3CHO···SCS(b) and CCl3CClO···SCS complexes (in the plane passing through the O, S and H or Cl atomsmarkedon the figure). The solid (blue)linesrepresent positive values of the Laplacian, while...
The molecular orbital diagram of the complex has been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of the complex have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the compound has been ...