Synthesis of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide (APHT) was attempted. Elemental analysis and NMR spectra were used to ascertain its formation. Torsional potential energy scans for all five rotating bonds made get approximate dihedral angles. UV–Vis measured APHT methylene)-N-methylhydrazinecarbothioamide (APMHT). Their anticancer activity determined experimentally, huma...

The adhesion of TiO(2) (anatase structure) nanoparticles to kaolinite substrate was investigated using molecular modeling. Universal force field computation, density function theory computation, and a combination of both two approaches were used. This study enabled the adhesion energy for the TiO(2)/kaolinite nanocomposite to be estimated, and revealed the preferred orientation of the TiO(2) na...

Background : Recognizing effects of static magnetic field (SMF) varying flux density on flora and fauna is attempted. For this purpose the influence SMF upon porphine molecule studied. Methods Computations effect 0.0, 0.1, 1, 10 100 AFU (1 > 1000 T) were performed in silico for changes distribution electron that molecule. HyperChem 8.0 software was used together with AM1 method optimizat...

Six new diiridium complexes containing 2‐methyl‐6‐phenylpyridyl as the cyclometalating ligand with a μ2‐oxamidato or μ2‐dithioxamidato bridge have been synthesized in 60‐73% yields. These were revealed by multinuclear NMR spectroscopy to contain inseparable mixtures of diastereomers (rac, DD/LL and meso, DL) bridges anti syn configurations. The remarkable variety isomers present was confirmed X...

Oxidative stress and metal dyshomeostasis are considered crucial factors in the pathogenesis of Alzheimer’s disease (AD). Indeed, transition ions such as Cu(II) can generate reactive oxygen species (ROS) via O2 Fenton-like reduction, catalyzed by coordinated to amyloid-beta (Aβ) peptide. Despite intensive efforts, mechanisms ROS-induced molecular damage remain poorly understood. In present pape...

In this work, we present a method to build first order reduced density matrix (1-RDM) of molecule from variational Quantum Monte Carlo (VMC) computations by means given correlated mapping wave function. Such function is modeled on Generalized Valence Bond plus Complete Active Space Self Configuration Interaction form and fits at best the resulting Slater-Jastrow VMC. The accuracy proposed has b...

The isomerization of the double bond plays an important role in braking and de-braking light-controlled molecular brake. Therefore, pentiptycene-type (Pp-type) brake system ((E)- (Z)-4ʹ-pentiptycyl vinyl-[1,1ʹ-biphenyl]-4-carbonitrile) containing C = was theoretically studied. Combining 6-31G(d) basis set, ωB97XD functional with dispersion correction applied to implement (E)-configuration (Z)-c...

Electronic absorption and synchrotron radiation circular dichroism (SRCD) spectra of the anionic, cationic, and zwitterionic forms of L-alanyl-L-alanine (AA) in aqueous solutions were measured and interpreted by molecular dynamics (MD) and ab initio computations. Time-dependent density functional theory (TD DFT) was applied to predict the electronic excited states. The modeling enabled the asse...

Here and hereafter T = (ti,j) n−1 i,j=0, ti,j = 1 for i − j = 0, ti,j = c 6= 0 for i − j = 1, and ti,j = 0 otherwise, x = (xi) n−1 i=0 , and b = (bi) n−1 i=0 . Note that the system is scaled so that the main diagonal is composed exclusively of ones, with no loss of generality. These systems are at the heart of problems as diverse as cubic spline and Bspline curve fitting [3], [11], precondition...

Acid–base thermochemistry of isolated amino acids containing oxygen or sulfur in their side chain (serine, threonine, cysteine and methionine) have been examined by quantum chemical computations. Density functional theory (DFT) was used, with B3LYP, B97-D and M06-2X functionals using the 6-31+G(d,p) basis set for geometry optimizations and the larger 6-311++G(3df,2p) basis set for energy comput...