Synthesis, characterization, spectral and theoretical calculations of sodium tetrafluoroborate (III) (STFB) has been studied in this research. Sodium tetrafluoroborate (III) was synthesized by a sonochemical method and characterized by IR, UV/VIS, 11B-NMR and Mass spectrometer techniques. The nano compound was characterized by scanning electron microscopy (SEM), X-ray powder diffract...

An ab initio study has been performed for the electronic, spectroscopic, and chemical properties of the most stable configuration of the (CdO)n nanoclusters by employing B3LYP-DFT/LanL2DZ method. Different isomers were optimized to obtain structural stability and numerous chemical parameters such as dipole moment, ionization potential, etc. We report here the vibrational frequencies of the most...

The potential energy surfaces for the chemical reactions of lattice-framework group 14 heavy carbene species have been studied using density functional theory (B3LYP/LANL2DZ) and the Gibbs free energy method. Five lattice-framework group 14 heavy carbene species, L-F-X: , where X = C, Si, Ge, Sn, and Pb, have been chosen as model reactants in this study. Also, four kinds of chemical reactions, ...

Four metal complexes [Pd(L(1))Cl(2)·2H(2)O] (1), [Pt(L(1))Cl(2)·2H(2)O] (2), [Pd(L(2))Cl(2)·H(2)O] (3) and [Pt(L(2))Cl(2)·H(2)O] (4) (L(1) = 2,2'-bipyridyl-5,5'-dicarboxylic acid, L(2) = 2,2'-bipyridyl-4,4'-dicarboxylic acid) have been synthesized under hydrothermal conditions and fully characterized by IR and (1)H-NMR spectra, elemental analysis, and X-ray single crystal diffraction analysis. ...

The solid state complex [Mn(CO)dppe2][BArF] was synthesized and the thermodynamic behavior and properties of the hydrogen absorption reaction to form the dihydrogen complex [Mn(η-H2)dppe2][BArF] were measured over the temperature range 313K-373K and pressure range 0–600 torr using the Sieverts method. The absorption behavior was accurately described by Langmuir isotherms, and enthalpy and entro...

Computations on the reaction of azetidin-2-one, N-sulfonate azetidin-2-one, and 3-formylamine-N-sulfonate azetidin-2-one with [Mo(OH)(eta3-C3H5)(CO)2(N2C2H4)] were performed at the B3LYP/6-31+G(d,p) (LANL2DZ for Mo augmented by f polarization functions with exponents 1.043) taking into account solvent effects by means of the PCM-UAHF model. According to our calculations, the rate-determining en...

This Quantitative Structure-Activity Relationship (QSAR) study was conducted using a series of twenty (20) chalcone derivatives with inhibitory activities against Plasmodium falciparum 3D7. The molecules were optimized at the B3LYP/LanL2DZ computational level, to obtain molecular descriptors. work performed Linear Multiple Regression (LMR) method, NonLinear (NLMR) and Artificial Neural Network ...

A new chelating ligand [4-methyl-2,6-bis-(pyridin-2-yl-hydrazonomethyl)-phenol] (1) was prepared by the condensation of 2-hydrazinylpyridine with 2,6-diformyl-p-cresol. Compound 1 exhibits weak fluorescence due to intramolecular photoinduced electron transfer (PET). The sensor (1) demonstrates Zn(2+)-specific emission enhancement due to the “PET off” process through a 1:1 binding mode with the ...