A semi-empirical estimation of ground and excited state dipole moments of zinc phthalocyanine from solvatochromic shift data

A semi-empirical determination of ground and excited state dipole moments of zinc phthalocyanine (ZnPc) from solvatochromic shifts is hereby presented. The ratio of the excited- and ground-state dipole moments of ZnPc ( ) was estimated by a combination of the Bakshiev and the Kawski-Chamma-Viallet’s equations, while the difference in the excited- and ground-state dipole moments (Dm) was estimated usingthe molecular-microscopic solvent polarity parameters ( ), alongside the Stokes’ shifts (Dῡ) in the various solvents. The dipole moment of ZnPc is significantly higher in the excited singlet state (me = 3.12 D) than in the ground state (mg = 1.50 D). Obviously charge separation is greater in the excited state of ZnPc than in its ground state.

Vibrational biospectroscopic study and chemical structure analysis of unsaturated polyamides nanoparticles as anti–cancer polymeric nanomedicines using synchrotron radiation

Firstly, unsaturated polyamides nanoparticles were hardened by continuous synchrotron radiation and then, the induced changes in its chemical structure were studied by Attenuated Total Reflection–Fourier Transform Infrared (ATR–FTIR) spectroscopy. It was shown that applying synchrotron radiation for hardening not only leads to reduction of hardening time but also creates cross link in polymer by breaking Carbon–Carbon double bond, without any considerable change in its chemical structure. In addition, an unsaturated polyamide nanoparticle as anti–cancer polymeric nanomedicines is hardened by synchrotron radiation. Its chemical structure before and after hardening is studied using Raman and Attenuated Total Reflection–Fourier Transform Infrared (ATR–FTIR) spectroscopy. The results show that Raman spectroscopy is considerably better than Attenuated Total Reflection–Fourier Transform Infrared (ATR–FTIR) spectroscopy in detecting the changes happened in chemical structure.

Corrosion inhibition and adsorption studies by Pogostemonquadrifolius methanolic stem extract (PQMSE) on mild steel in 1M HCL

Pogostemon quadrifolius methanolic stem extract (PQMSE) has been investigated as non toxic green corrosion inhibitor for mild steel in 1 M HCl. Corrosion rates were evaluated at 303 K, 313 K and 323 K by weight loss method at varying inhibitor concentrations. Using electrochemical impedence spectroscopy (EIS) and polarisation techniques, corrosion studies were done at 303 K in various inhibitor concentrations. Adsorption studies were also conducted to study the mechanism of corrosion inhibition. Scanning electron microscopy (SEM) and Fourier – transform infrared (FT-IR) spectroscopy were used to study the surface morphology of mild steel. Electrochemical studies reveal that PQMSE exhibit excellent corrosion inhibition efficiency and it function as a mixed type of inhibitor at 303 K. The surface interaction of PQMSE on mild steel in 1 M HCl was obeying Langmiur adsorption isotherm at all studied temperatures.

Non enzymatic NADH-dependent reduction of Cis-[Co(en)2(H2O)2]3+ in aqueous medium

The kinetics of the electron transfer reaction of NADH with Cis-[Co(en)2(H2O)2]3+ has been studied over the range 1.0 ≤ 102 [NADH] ≤ 3.0 mol dm-3, 7.0 ≤ pH ≤ 8.0 and 200C ≤ t ≤ 350C in aqueous medium. The rate of electron transfer reaction was found to be first-order dependence each in [NADH]T and Cis-[Co(en)2(H2O)2]3+T. The products of the reaction were found to be NAD+ and Co(II). The corresponding activation parameters of the electron transfer reactions were found to be as ΔH#=27.55 kJ mol-1 and ΔS#= -189.35 JK-1mol-1.

The effect of temperature on cadmium oxide (CdO) nanoparticles produced by synchrotron radiation in the human cancer cells, tissues and tumors

In this work, the effect of temperature of the ablation environment on the properties of Cadmium Oxide (CdO) nanoparticles produced by synchrotron radiation is investigated. To produce nanoparticles, synchrotron radiation pulse with 1064 (nm) wavelength is used to emit Cadmium in the human cancer cells, tissues and tumors. All test parameters were kept constant and human cancer cells, tissues and tumors temperature was changed to produce samples at 20°C and 65°C. Then, ATR–FTIR, XRD, TEM and UV–Visible spectroscopy analyses were performed to investigate their properties. The results show that the size of nanoparticles is increased by increase in temperature of ablation environment. In addition, in the current experimental research, Gold (Au)–Cadmium Oxide (CdO) alloy is created at the size of nano. In this regard, same volume of Gold and Cadmium Oxide (CdO) solutions were mixed together and emitted by the synchrotron radiation pulse with wavelength of 532 (nm). The Gold and Cadmium Oxide (CdO) solutions have been produced, separately, using synchrotron radiation ablation process. To produce them, synchrotron radiation pulse with wavelength of 1064 (nm) and pulse width of 7 (ns) and repeating frequency of 5 (Hz) was used. The results show that synchrotron radiation emission with wavelength of 532 (nm) is an appropriate method for producing Gold compounds in the size of nano.

Synthesis, characterization, x-ray diffraction studies and biological activities of iron(III) and cobalt(II) complexes with alanine

The resulted complexes produced between Fe (III) and Co (II) with biological molecules like amino acids play an important role in human life. They can be used as bioactive compounds as well as in industries. Fe (III) and Co (II) complexes are synthesized with Alanine amino acid. The complexes were characterized by X-ray diffraction, magnetic suscetivility, elemental analysis (AAS), molar conductance, melting point, infrared and uv-visible spectrophotometry analyses. The elemental analyses were used to determine the chelation ratio, 1:3(metal: ligands) for iron (III) Alanine and 1:2 ratio for cobalt (II) Alanine. The molar conductivity of the complexes show that the complexes are not electrolytic in nature. The x-ray data suggest monoclinic crystal system for all the complexes with the exception of Co-alanine, which is hexagonal. The magnetic susceptivility and electronic spectra suggest the complexes are high spin with octahedral geometry.The complexes show enhance activity in comparable to the amino acid.

Heavy metals assessment of soils in and around Kama-Otto and Kwotto artisanal mining of mica, cassiterite and tantalite in Nasarawa state, Nigeria

This study assesses the level of heavy metal in Soils within the vicinity of artisanal mining of Mica, Cassiterite and Tantalite in Nasarawa State, Nigeria. Soil samples of Kama-otto and Kwotto artisanal mining were collected and analyzed using mass-plasma Atomic emission spectroscopy (MP-AES). Samples were also collected in Angwan-Mada, a non-artisanal mining environment, for comparison. Pollution assessment of soil samples using the following geochemical parameters such as contamination factor (CF), pollution load index (PLI), and Enrichment factor (EF), Nemerow index method (IIN) and Geo-accumulating index (Igeo) were carried out. The results indicate an elevation in pollution status in the order of Kama-otto mining, Kwotto mining, Kama-otto, Kwotto and Angwan-mada. The concentrations of Cd, Cr and Mn were significant in the sampled areas (P < 0.05).

Quantum chemical investigation of spectroscopic, electronic and NLO properties of (1E, 4E)-1-(3-nitrophenyl)-5-phenylpenta-1,4-dien-3-one

In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6–31G (d,p) basis set. The vibrational assignments were performed on the basis of the potential energy dis-tribution (PED) of the vibrational modes. Natural bond orbital (NBO) analysis has been performed on title compound using B3LYP/6–31G (d,p) and HSEh1PBE /6–31G (d,p) levels in order to elucidate intermolecular hydrogen bonding, intermolecular charge transfer (ICT) and delocalization of electron density. Mulliken atomic charges, natural population analysis (NPA) and atomic polar tensors (APT) were performed. The nonlinear optical properties of the title compound are also calculated and discussed. Molecular electrostatic poten-tial and HOMO-LUMO energy levels are also computed. Ultraviolet–visible spectrum of the title compound has been calculated using TD–DFT method. The molecular orbital contributions were studied by density of states (DOSs). Global reactivity descriptors have been calculated using the HOMO and LUMO to predict compound reactivity.

Electron transfer reaction of Tris(1,10-phenanthroline) cobalt(III) complex [Co(phen)3]3+ and thiosulphate ion (S2O32−) in an aqueous acidic medium

The electron transfer reaction of Tris (1,10-phenanthroline)cobalt(III) complex by thiosulphate ion has been studied in an aqueous acidic medium. Stoichiometric determination shows that for one mole of the oxidant that was reduced, one mole of the reductant was consumed; the reaction conforms to an overall equation: 2[Co(phen)3]3+ + 2S2O32− → 2[Co(phen)3]2+ + S4O62− Kinetics study carried out under pseudo-first order condition shows that the reaction proceeded via a one-way acid-dependent pathway and was third order overall; zero order with respect to the oxidant concentration, second order with respect to the reductant concentration and first order with respect to the hydrogen ion concentration. The empirical rate law conforms to the equation: − {Co(phen)3}3+] = a [H+] [S2O32−]2 ‘a’ = 128.26 dm6 mol−2 s−1: at [H+] = 2.0 × 10−2 mol dm−3, µ = 0.4 mol dm−3 (NaCl), T = 28 ± 1˚C and λmax = 495 nm.The rate of reaction increased at the increase in ionic strength and at the decrease in medium dielectric constant. Added cations and anions catalyzed and inhibited the reaction rates respectively. The Michaelis-Menten plot of 1/k1 versus 1/[S2O32−]2 started from the origin. Hence based on spectroscopic investigation, thermodynamic information from temperature dependence studies and kinetic evidence from Michaelis–Menten plots and the interactions with added ions, an outer-sphere mechanism has been rationalized for this reaction. The mechanistic scheme of the reaction was proposed via the stated mechanistic route.

Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method

In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules.