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-...
Carbonyl-carbonyln→π*interactions where a lone pair (n) of the oxygen atom of a carbonyl group is delocalized over theπ* orbital of a nearby carbonyl group have attracted a lot of attention in recent years due to their ability to affect the 3D structure of small molecules, polyesters, p...
Using ab initio atomistic thermodynamics based on DFT, we have established a phase diagram of the most stable oxygen terminations of the diamond (110) surface. Within the 0–1000 K temperature range, the phase diagram is dominated by a highly stable phase of coexistent carbonyl and ether func...
The fluorine atom of fluorobenzene acts as a normal donor towards hard metal cations (see diagram). This conclusion was drawn on the basis of potentiometri... Hans㎎ürgen Buschmann,J Hermann,M Kaupp,... - Chemistry - A European Journal 被引量: 148发表: 1999年 Thermodynamics of Crystalline...
•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 ...
The correlation diagram for the orbital interactions along with the frontier canonical Kohn–Sham valence molecular orbitals of VNb(CO)9+ is shown in Figure 7. The HOMO (28a″) and HOMO-1 (54a′) of VNb(CO)9+ principally originate from the 18a″ and 30a′ orbitals of the Nb(CO)6 ...
Scheme 1. A diagram showing the collection of vaping emissions. The cold trap sample was then treated with 1.5 mL of 1 mM PFBHA solution (dissolved in MiliQ water). The sample was stored at room temperature in the dark for 24 h to allow PFBHA to react with carbonyl compounds in the ...
The molecular orbital diagram has been drawn by density functional theory (DFT) using an optimized geometry from the single crystal X-ray parameters. The electronic movement and assignment of electronic spectra have been carried out by TD-DFT calculations both in the gas and acetonitrile phase....
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 ...
SERS spectra of methylene blue (MB) (a), crystal violet (CV) (b), rhodamine 6 G (R6G) (c), and malachite green (MG) (d) analytes onD(C7CO)-BTBTandC8-BTBTfilms. Insets depict the molecular structures of the analyte molecules.eEnergy level diagram for the current analyte/o-SERS...