In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...

The energy position of the lowest unoccupied molecular orbital (LUMO) in 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) and dimethyl-3,4,9,10-perylenetetracarboxilic diimide (DiMePTCDI) was determined by investigating the energy level alignment at molecular semiconductor/GaAs(100) interfaces. Interface dipoles are found to form at the interfaces of both organic materials and consequently...

Iron monocarbide has been investigated between 12 000 and 18 100 cm in a supersonic expansion by resonant two-photon ionization spectroscopy. Six new electronic states have been identified for which origins relative to the ground state have been determined. Three of these possess V853, one possesses V854, and two possess V852. The V853 state with an origin near 13 168 cm is likely a D3 state an...

In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...

Investigation of the properties of MnxGa1-xN semiconductor alloy is performed on the basis of LCAO electron band structure of this semiconductor. The authors model this alloy on the basis of Mn substitutions on Ga sites and it is identified that the ternary semiconductor MnxGa1-xN has two tetrahedral binary constituents – GaN and MnN. It is found that the sp 3 hybrid orbital of the N atom attra...

In this research, the effects of Al&S doped on the HCN interaction with beryllium oxide nanotube (BeONTs) are investigated by using density functional theory at the cam-B3LYP/6-31G (d) level of theory. Inspection of computational results reveals that the adsorption energies of all considered models are in range of −1.39 to −31.84 Kcal/mol and exothermic in view of thermodynamic approach. Due to...

In this study, we investigate the effects of nitrogen and boron dopants on properties phenalene/phenalenyl systems based Hückel theory by using Hueckel Molecular Orbital software. The configurations are graphitic, pyridinic, pyrrolic. electronic configuration bare phenalene confirms delocalization π electrons radical molecule, which is in good agreement with results previous studies. Dopant typ...