In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, g...

Small monovalent ions are able to polarize carbonaceous nanostructures significantly. We report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density functional theory is employed to compute electronic energy levels. We show that the lowest unoccupied molecular orbital (LUMO) of an alkali ion (Li(+), Na(+)) fits between t...

We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ‘‘heterostructures’’ composed of chemically well-defined atomic groups, and analyze the device characteristics in terms of the charge and potential response of these atomic groups to the perturbation induced by the metal-molecule coupling ...

For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, g...

Quinoidal oligothiophenes have received considerable attention as interesting platforms with remarkable amphoteric redox behavior associated their diradical character increasing the conjugation lengths. In this work, we considered a family of quinoidal bearing cyano-ester terminal groups and characterized them by UV-Vis-NIR absorption Raman spectroscopy measurements at different excitation wave...

The cover feature picture shows the successive expansion of a quinoid imidazolylidene-substituted central sulfur-containing heterocyclic core, which is accompanied by continuous decrease in HOMO/LUMO gap. This ultimately results bench-stable, open-shell diradicals, as evidenced small singlet-triplet More information can be found Research Article J. Paradies et al. (DOI: 10.1002/chem.202200478).

The density functional calculation with the generalized gradient approximation is applied to study the structural, properties of AlnGan clusters up to n=12. At the same time the frequency was performed when the structure optimization in order to assure the calculated-ground states were real low-lying. The nearest-neighbor distance, total energy, electron affinities and HOMO-LUMO gap were presen...