As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher antican...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

In this study interaction of phenothiazine sulfur dye with (5, 5) armchair open-end boron nitride nanotubes (BNNTs) in interaction (with a length of 7 Å) was investigated. The impacts of the estereoelectronic effect associated with donor-acceptor electron delocalizations, dipole-dipole interactions and total steric exchange energies on the structural and electronic properties and reactivity of ...

We report experimental measurements and analysis of HOMO-LUMO transition photoluminescence and photoinduced bleaching magnitude and decay kinetics in lead sulfide quantum dots in glass. We find that the radiative lifetime is independent of temperature from 77K to 500K. The lifetime of the HOMO-LUMO state decreases dramatically for T>300K, indicating thermally activated nonradiative recombinatio...

We report an efficient and practical procedure for the synthesis of cholesterol containing unsymmetrical liquid crystals dimers. Liquid crystalline thermal properties were studied by POM, TGA, DSC, SAXS analysis. All final products (3a-d) presented crystal properties. The presence smectic (compounds 3a, 3b, 3d) chiral nematic (3 c) mesophases evidenced polarised optical microscopy (POM) further...

Density functional theory (DFT) calculations based on the BLYP-D4 and PBEh-3c composite methods were performed for investigating encapsulation mode of pentachlorophenol (PCP) inside cavity β-cyclodextrin (β-CD). Different quantum chemical parameters such as HOMO, LUMO, HOMO–LUMO gap calculated. Complexation energies computed at molecular level to provide insight into inclusion PCP β-CD cavity. ...

IR spectroscopic and X-ray structural data of rhodium and palladium complexes of N-heterocyclic carbene (NHC) and 1H-pyridin-(2E)-ylidene (PYE) ligands indicate that both ligand classes exhibit similar electron-donating properties. However, catalytic application of palladium PYE complexes appears to be limited by PYE ligand loss. Density functional theory (DFT) calculations show that the Pd–CNH...

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...

Anion photoelectron spectroscopy and density functional theory were employed to study aluminum hydride clusters, AlnHm (4 e n e 8, 0 e m e 10). Photoelectron spectra revealed that Al4H4, Al4H6, and a family of species with general formula AlnHn+2 (5 e n e 8) have small adiabatic electron affinities and large HOMO-LUMO gaps (ranging from 0.5 to 1.9 eV) relative to those of their stoichiometric n...

Fourier-Transform infrared and Fourier-Transform Raman spectra of 2-methoxy-4nitroaniline(2M4NA) was recorded in the region 4000 – 400 cm and 3500 – 100 cm .Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 2M4NA were carried out by ab initio HF/6-311G(d,p) and DFT (B3LYP/6-311G(d,p) and B3PW91/6-311G(d,p)) levels of theory with complete relaxation ...