The interpretation of the distortions electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there an accumulation density (ρ) outside cavity 22-CPs. nature through-space (ts) interaction still under debate. relative importance ts and through-bond (tb) open question. In attempt to clarify these points, we have investigated five 22-CPs their corresponding...

This work demonstrates a strategy to fine-tune the efficiency of photoredox water splitting Ni(II) tris-pyridinethiolate catalyst through heteroleptic ligand design using computational investigation catalytic mechanism. Density functional theory (DFT) calculations, supported by topology analyses quantum atoms in molecules (QTAIM), show that introduction electron donating (ED) −CH3 and withdrawi...

Quantum chemical modeling was used to investigate the electron-donating properties of the amino group in a series of meta- and para-X-substituted anilines (X = NMe2, NH2, OH, OMe, CH3, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, NO2, and NO). Different methods (HF, B3LYP, and M06-2X) and basis sets (6-31+G(d,p), 6-311++G(d,p), and aug-cc-pVDZ) were applied and compared with the MP2 approach. The...

The combined utility of many one and two dimensional NMR methodologies and DFT-based theoretical calculations have been exploited to detect the intramolecular hydrogen bond (HB) in number of different organic fluorine-containing derivatives of molecules, viz. benzanilides, hydrazides, imides, benzamides, and diphenyloxamides. The existence of two and three centered hydrogen bonds has been convi...

We present a density functional theory (DFT) study on charge-transport related properties in a series of discotic systems based on 1,3,5-triazine and tris[1,2,4]triazolo[1,3,5]triazine central cores as electron acceptor units, and phenyl-thiophene and N-carbazolyl-thiophene segments as electron donor units. The presence of both electron donor and acceptor moieties in the π-conjugated core could...

The electronic structure and spectroscopic properties of seven recently reported rhenium(i) phenanthroline complexes were investigated theoretically by density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. All the seven complexes are shown here to be better electron transport materials with high quantum efficiency in OLED devices due to their high electr...

The chelating ability of juglone and two of its derivatives towards Fe2+ion and the antioxidant activity (AOA) of the resulting chelates and complexes (in the presence of H2O and CH3OH as ligands) in gas phase is reported via bond dissociation enthalpy, ionization potential, proton dissociation enthalpy, proton affinity, and electron transfer enthalpy. The DFT/B3LYP level of theory associated w...

The Hellmann-Feynman theorem, when applied to nuclear coordinates in a molecular system, states that Feynman forces, i.e. forces acting on a nucleus in a molecule, are solely of an electrostatic nature. This theorem is described by Slater as "the most powerful" theorem applicable to molecules. However, its possibilities have hardly been harnessed. This work presents the use of the Hellmann-Feyn...

In the present study we consider structural and energetic aspects of spatial confinement of the H-bonded systems. The model dimeric systems: HF···HF, HCN···HCN and HCN···HCCH have been chosen for a case study. Two-dimensional harmonic oscillator potential, mimicking a cylindrical confinement, was applied in order to render the impact of orbital compression on the analyzed molecular complexes. T...