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...

A mechanism for electronic rectification under low bias potentials is elucidated for the prototype molecule HS-phenyl-amide-phenyl-SH. We apply density functional theory (DFT) combined with the nonequilibrium Green's function formalism (NEGF), as implemented in the TranSIESTA computational code to calculate transport properties. We find that a single frontier orbital, the closest to the Fermi l...

Abstract The sensitivity of pristine silicon carbide nanocage Si 12 C and their doping with n-type (Si P –Si 11 ) p-type (C B were investigated for NO 2 , SO NH 3 gases using density functional theory (DFT). reactivity nanocages was examined through adsorption energy, charge transfer, the states (DOS), thermodynamic parameters, frontier molecular orbitals, electrostatic potential, nonlinear opt...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

A linear relationship was found between the singlet–triplet excitation energy and the energy difference presented by the Kohn–Sham frontier molecular orbitals, independently of the used exchange-correlation functional and of the basis set functions quality. The relationship was explored in three different situations: (a) when the number of carbons is increased in an all-trans acetylene family; ...

A series of six new, highly soluble N,N'-dialkylated isoindigo derivatives bearing different electron donating thiophene units at the 6,6'-positions were synthesized by Stille cross-coupling reaction. The optical and electrochemical properties of these dyes were studied by UV-vis spectroscopy and cyclic voltammetry, revealing a good tunability of their electronic properties by peripheral substi...

The detailed mechanism of the double hydrophosphination of terminal arylacetylenes catalyzed by an iron complex was studied by density functional theory. The calculated results suggest that the reaction proceeds in three steps: active species generation, single hydrophosphination reaction (Cycle 1), double hydrophosphination reaction, viz., active species regeneration (Cycle 2). The results unc...