Highest occupied molecular orbital (HOMO)

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

A series of solution processable, wide band-gap host materials composed of carbazole and tetraphenylsilane groups were designed and synthesized. Their thermal, electrochemical, and photophysical properties were fully investigated. The introduction of bulky tetraphenylsilane and tert-butyl groups around the carbazole led to high glass transition temperatures (Tg) between 120 and 204◦C. The triplet energies (ET) of the synthesized materials were examined by low temperature (77 K) photoluminescence studies and determined as E T > 2.6 for all compounds.

24p langthannam 29-12-2021 7 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

The compounds were characterized by analytical and spectral methods. In addition, X-ray diffraction was performed to characterize and obtain detailed information about the structure of 3. The fully optimized geometries of compounds 3 and 4 were calculated at different basis sets by using the Gaussian09 (G09) software to investigate their 3D geometries and electronic structures. Comparisons between the calculated and experimental data including molecular structures, fundamental vibrational modes, and electronic properties were made.

17p langthannam 29-12-2021 12 0   Download

Polycarbazole/chitosan composite materials were synthesized electrochemically at various loadings of chitosan (Chi). Their electrochemical, structural, thermal, and morphological characterizations were investigated by cyclic voltammetry, chronoamperometry, electrochemical impedance spectroscopy, Fourier transform infrared spectroscopy, thermal gravimetry, and scanning electron microscopy. Further electrical conductivity was measured using a four-point probe technique.

10p langthannam 29-12-2021 5 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