A comparison of eight density functional models for predicting the molecular structures, vibrational frequencies, infrared intensities, and Raman scattering activities of platinum(II) antitumor drugs, cisplatin and carboplatin, is reported. Methods examined include the pure density functional protocols (G96LYP, G96PW91, modified mPWPW and original PW91PW91), one-parameter hybrid approaches (mPW...

In this study, a sensing device employing gold-coated quartz tuning fork (QTF) modified with self-assembled monolayer (SAM) of L-cysteine was evaluated for the sensitive detection Cu2+ ions in aqueous solutions. Three copper (II) salts, CuSO4, CuCl2, and Cu(NO3)2, at four different concentrations (10−12, 10−10, 10−8, 10−6 M) small (100 μL) water sample amounts were each used as analytes to inve...

The possibility of achieving many electrons per absorbed photon of sufficient energy by quantum dots (QDs) drives the motivation to build high performance quantum dot solar cells (QDSCs). Although performance of dye-sensitized solar cells (DSCs), with similar device configuration as that of QDSCs, has significantly improved in the last two decades QDSCs are yet to demonstrate impressive device ...

A two-point binding mechanism for the cationic rhodium(I)-catalyzed carbonyl-directed catalytic asymmetric hydroboration of a cyclic γ,δ-unsaturated amide is investigated using density functional theory. Geometry optimizations and harmonic frequency calculations for the model reaction are carried out using the basis set 6-31+G** for C, O, P, B, N, and H and LANL2DZ for Rh atoms. The Gibbs free ...

The vibrational, electronic properties of 2-chloro-5-nitrobenzophenone (2C5NB) are explored experimentally, and theoretically (DFT) using B3LYP functional with LanL2DZ basis set. This has been performed for assignment vibrational frequencies that conjointly involves inserting beneficial evidence concerning the structure chosen compound. Based on PED, a comprehensive clarification FT-Infrared FT...

Important applications of the NiII, PdII and PtII complexes [M(Hdmg)2] (H2dmg = dimethylglyoxime) stem from their metal...metal stacked virtually insoluble aggregates. Given virtual insolubility materials, we postulated that rare reports on dissolved species in solution do not represent monomolecular but oligomers. We thus studied structural spectral properties entities these compounds using de...

8-carboxamidoquinoline derivatives were gradually investigated as zinc's label in resolving weak water solubility, poor membrane permeability, and difficulty measuring free Zn2+ ion cells quantitatively. The potential of 2-oxo-2-(quinolin-8-ylamino)acid (OQAA) was prepared characterized spectroscopically. Theoretical experimental data OQAA compared discussed. optimized molecular structure, orbi...

Density functional theory (DFT) at the hybrid B3LYP level has been applied to the germanium clusters Ge(9)(z) clusters (z = -6, -4, -3, -2, 0, +2, and +4) starting from three different initial configurations. Double-zeta quality LANL2DZ basis functions extended by adding one set of polarization (d) and one set of diffuse (p) functions were used. The global minimum for Ge(9)(2)(-) is the tricapp...

The transport and bioavailability of sulphate in soils are significantly affected by adsorption reactions at the mineral–H2O interface. Therefore, an understanding of the mechanisms and kinetics of sulphate adsorption is of fundamental importance in soil chemistry. In this investigation, the binding geometries of bidentate bridging and monodentate sulphate complexes at the Fe (hydr)oxide–H2O in...

The conformational landscape of the prenylchalcone plicatin B and some of its tautomers has been investigated at the B3LYP/6-31G* level in analogy to prior studies of ours on two structurally related prenylated pterocarpans. Since the antioxidant activity of these natural compounds is supposed to be related to their copper chelation ability, several complexes with Cu(i) and Cu(ii) metal cations...