Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

Metal–aluminum layered double hydroxides (LDHs) intercalated with bis(2-ethylhexyl)sulfosuccinate (EHS) and dodecyl sulfate (SDS) anions, formulated as EHS-MgAl-LDH 1, SDS-MgAl-LDH 2, EHS-CaAl-LDH 3, SDS-CaAl-LDH 4, were synthesized using the co-precipitation method. The compounds characterized Fourier transform infrared spectroscopy, x-ray diffraction, transmission electron microscopy, scannin...

A comprehensive study on the structural, electronic and nonlinear optical (NLO) properties of alumina nanostructures (Al2O3)n with n = 2-5 belonging to the groups III and VI dopants carried out by density functional theory. The NBO charges exhibit dopant atoms caused to the increasing charge transfer and introduces acceptor-donor model for NLO response of alumin...

In this research work, we studied theoretically the structural properties of (5H-tetrazol-1-yl)(triphenylphosphine)gold or [Au(tetz)(PPh3)] by density functional theory (DFT) method at LANL2DZ level. All calculations were performed at 298.15 K and 1 atmosphere. Firstly, the bond lengths, bond angles, dihedral angles and natural charge density on atoms of the compound were calculated. The depend...

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...

ABSTRACT. Nonlinear optical (NLO) active guanidinium trichloroacetate (GTCA) crystal was synthesised and grown by using slow evaporation solution growth technique from mixed solvent. The characterized single X-ray diffraction (SXRD) powder (PXRD) analysis. Fourier transform infrared (FTIR) spectrum of GTCA recorded the frequency assignments various functional groups were compared with theoretic...

in this research, the interactions of hcn gas with pristine, ga-, n- and gan-doped of boron phosphide nanotube (bpnts) were investigated by using density function theory (dft). the structure, electrical and nqr parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. the adsorpt...

In this research, the interactions of HCN gas with pristine, Ga-, N- and GaN-doped of boron phosphide nanotube (BPNTs) were investigated by using density function theory (DFT). The structure, electrical and NQR parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. The adsorpt...

Tolazoline is a non-selective competitive α-adrenergic receptor antagonist. It is a vasodilator that is used to treat spasms of peripheral blood vessels (as in acrocyanosis).Tolazoline is indicated in the treatment of persistent pulmonary hypertension in the newborn (persistent fetal circulation) when systemic arterial oxygenation cannot be maintained by supplemental oxygen and mechanical venti...