Lowest unoccupied molecular orbital (LUMO)

Comparison between the calculated and experimental results covering molecular structures, assignment of fundamental vibrational modes, and thermodynamic properties were investigated. The optimized molecular geometries were compared with the experimental data obtained from X-ray data of a similar complex, which indicated that the theoretical results agree with the corresponding experimental values. The UV-Vis spectrum of the compound was also recorded and some properties, such as HOMO and LUMO energies and λmax , were determined using DFT (PW91) method.

12p langthannam 29-12-2021 18 0   Download

The HOMO–LUMO gap of the nanocage does not change significantly upon urea adsorption, while the Fermi level is dramatically changed from −4.27 eV in the pristine nanocage to upper energies upon urea adsorption. The geometric structure, adsorption energy, solvation effect, charge transfer, and frequency analyses of the urea adsorption on the nanocage models showed that the urea molecule could be firmly adsorbed by the nanocage and the nanocage could be a potential efficient adsorbent for the adsorption of urea.

7p langthannam 29-12-2021 9 0   Download

Molecular and electronic structures of a novel Al30O30 star-shaped alumina nanocage (SANC) were studied using the recently developed CAM-B3LYP density functional method. Comparison of the stretching vibrational modes of this compound with the corresponding modes related to an Al20O30 perfect cage and Al50O75 tubular alumina nanomaterials showed a shift to lower frequencies, while the bending modes moved to higher frequencies. The highest occupied molecular orbital (HOMO) of the SANC had 65% nonbonding character, whereas the lowest unoccupied molecular orbital (LUMO) was 72% antibonding.

11p langthannam 29-12-2021 8 0   Download

In search of new ways to improve catalyst design, the current research focused on using quantum mechanical descriptors to investigate the effect of proline as a catalyst for mechanism and rate of asymmetric aldol reaction. A plausible mechanism of reaction between acetone and 4-nitrobenzaldehyde in acetone medium was developed using highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies calculated via density functional theory (DFT) at the 6-31G⁄/ B3LYP level of theory.

9p trinhthamhodang1 14-11-2019 17 0   Download