A series of diarylborinic complexes with salicydeneaniline ligands bearing various functional groups at the 6-position have been synthesized in high yields by applying a straightforward one-pot multicomponent protocol. UV-Vis measurements revealed the influence of electronic character of substituents on the observed maximum of emission (λem). This has been confirmed by a relatively strong linea...

Design of efficient solar energy-conversion materials has attracted much interest in the last few decades. Among these materials, copper-based semiconducting chalcogenides have been employed as alternatives for copper indium gallium selenide thin-film cells due to their low toxicity and earth-abundant absorber components. In present manuscript, structural, electronic, quantum theory atoms molec...

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

In this work, the hydrogenation of acetylene on Pd2/g-C3N4 catalyst is investigated by density functional theory (DFT) and quantum atoms in molecules (QTAIM) calculations. The pre-reactant (R), transition states (TSs), intermediates (IMs), involved process, are characterized from point view energy structure. calculated barriers for hydrogen transfer to ethylene 6.77 12.28 kcal/mol, respectively...

Copper(I) complexes of a new participative triphosphane ligand (2H) have been prepared and structurally characterized: in particular, [Cu(2H)I] [Cu(2)]2. Hydrogenation the latter species afforded trimetallic hydride [Cu3(2)2(μ-H)] or, presence BEt3, [Cu(2H)(HBEt3)]. Their formation evidences transient [Cu(2H)H] formed by hydrogenolysis Cu–N bond [Cu(2H)(HBEt3)] behaves like complex inserts CO2 ...

the main purpose of this research is to investigate computationally the tautomeric reaction pathway of 5-methyl-3-methylthio-1,2,4-triazole from the thermodynamical and mechanistical viewpoints. in this respect, density functional theory (dft) in conjunction with the quantum theory of atoms in molecule (qtaim) has been employed to model the energetic and electronic features of tautomeric mechan...

Octachloronaphthalene (OCN), a serious environmental pollutant, has been investigated by charge density analysis to unravel several unexplored factors responsible for steric overcrowding. The topological features of the enigmatic peri interactions contributing to steric overcrowding are qualified and quantified from experimental and theoretical charge-density studies. A new facet in the fundame...