Density functional theory (DFT) analysis was carried out to explore the antioxidant properties of some flavonoids and fatty acids previously isolated from Psorospermum febrifugum spach. The geometry optimization chemical structures done following B3LYP method 6-311+G (d, p) basis set. DFT methods are fast reliable theoretical models used for evaluating reactivity electronic compounds. Reactivit...

An account on the synthesis of an unsymmetrically substituted cobalt phthalocyanine, 2-(4-carboxyphenoxy)-9,16,23-tri-tert-butyl-phthalocyaninato-cobalt(II) (complex 1) and its symmetric counterpart, 2,9,16,23-tetra-tert-butylphthalocyanine (II) 2) is provided in this work. The complexes reported were applied electrooxidation hydrazine with a glassy carbon electrode serving as support for elect...

The rates of the epoxidation reactions of aldehydes, of the aziridination reactions of aldimines, and of the cyclopropanation reactions of α,β-unsaturated ketones with aryl-stabilized dimethylsulfonium ylides have been determined photometrically in dimethyl sulfoxide (DMSO). All of these sulfur ylide-mediated cyclization reactions as well as the addition reactions of stabilized carbanions to N-...

The binuclear zinc(II) complex, [Zn2(HPTP)(CH3COO)]2+ was found highly active to cleave DNA (double-strand super-coiled DNA, pBR322 and phix174) in the presence of hydrogen peroxide. However, no TBARS (2-thiobarbituric acid reactive substance) formation was detected in a solution containing 2-deoxyribose (or 2'-deoxyguanosine, etc); where (HPTP) represents N,N,N'-N'-tetrakis(2-pyridylmethyl)-1,...

A very simple annulation reaction was designed, allowing an imidazole moiety to be fused onto a range of pyridine-based derivatives. The methodology consists of an activation step via the formation of a pyridinium salt to increase the electrophilicity of the pyridine ring, followed by a cascade reaction triggered by a nucleophilic attack of the iminium moiety. Depending on the pyridinium salt, ...

We have presented a study on structural conformation of yohimbine hydrochloride using density functional theory (DFT) method. A short description about the surface morphology with scanning electron microscopy imaging has been included. Correlation between different thermodynamic properties with variation in the temperature has been given. The global and local chemical reactivity descriptors hav...

A series of 1-arylallyl alcohols were prepared and its OH stretching frequencies measured in 20 different non-HBD solvents at room temperature. It is noticed that the observed stretching bands were highly sensitive to the nature of the solvents. Multiple parameter equations were applied to investigate the solvent effects on the O-H stretching frequency. The most significant solvent parameters w...

We report a unified photoredox-catalysis strategy for both hydroxylation and amidation of tertiary and benzylic C–H bonds. Use of hydroxyl perfluorobenziodoxole (PFBl–OH) oxidant is critical for efficient tertiary C–H functionalization, likely due to the enhanced electrophilicity of the benziodoxole radical. Benzylic methylene C–H bonds can be hydroxylated or amidated using unmodified hydroxyl ...

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...

Recently molecular activity of dimetridazole (DMZ) gained interested due to medical applications. In this study, a computational investigation the solvent impact on solvation free energy, dipole moments, polarizability, hyper-polarizability and characteristic atomic properties; hardness softness quality, chemical potential, electronegativity electrophilicity have been accounted for DMZ. All for...