Sorption of Cr(VI) by Amberlite XAD-7 resin impregnated with brilliant green and its determination by quercetin as a selective spectrophotometric reagent.

A new chelating polymeric sorbent as an extractant-impregnated resin (EIR) has been developed using brilliant green (BG) and Amberlite XAD-7 resin. The BG-impregnated resin showed superior binding affinity for Cr(VI) in the presence of many co-existing ions and no considerable interference was observed. The influence of various physicochemical parameters on the recovery of Cr(VI) were optimized by both static and dynamic methods. The Langmuir adsorption isotherm gave a satisfactory fit of the equilibrium data. The kinetic studies performed for Cr(VI) sorption revealed that <45 min was sufficient for reaching equilibrium metal ion sorption. A preconcentration factor of 100 was found for the column-mode extraction. The spectrophotometric determination of eluted Cr(VI) was carried out using quercetin as a selective reagent. The calibration graphs were linear in the range 5.0 x 10(-8) to 4.0 x 10(-7)M with a detection limit of 8 x 10(-9)M. The proposed method has been successfully employed for the analysis of natural water. The recoveries for the Cr(VI) amounts spiked to the samples were >93%, which confirmed accuracy of the measurements.

Vibrational assignment, structure and intramolecular hydrogen bond study of 3-amino-1-phenyl-2-buten-1-one.

Fourier transform infrared and Fourier transform Raman spectra of 3-amino-1-phenyl-2-buten-1-one and its deuterated analogue were recorded in the regions 400-4,000 and 150-4,000 cm(-1), respectively. Furthermore, the molecular structure and vibrational frequencies of title compound were investigated by a series of density functional theoretical, DFT, and ab initio calculations at the post-Hartree-Fock (MP2) level. Although, the calculated frequencies are generally in agreement with the observed spectra but the DFT results are in much better quantitative agreement with the observed spectra than the MP2 results. The observed wavenumbers were analyzed and assigned to different normal modes of vibration of the molecule. The calculated geometrical parameters show a strong intramolecular hydrogen bond with a N...O distance of 2.621-2.668 A. This bond length is shorter than that of its parent, 4-amino-3-penten-2-one (with two methyl groups in the beta-position), which is in agreement with spectroscopic results. The topological properties of the electron density contributions for intramolecular hydrogen bond in 3-amino-1-phenyl-2-buten-1-one and 4-amino-3-penten-2-one have been analyzed in term of the Bader theory of atoms in molecules (AIM). These results also support the stronger hydrogen bond in the title compound with respect to the parent molecule.

Density functional theory study of the Fourier transform infrared and Raman spectra of Cu(II) bis-acetylacetone.

Fourier transform infrared and Fourier transform Raman spectra of Cu(II) bis-acetylacetone have been obtained. The geometry, frequency and intensity of the vibrational bands of this compound and its 1,5-(13)C(2), 3-(13)C, 1,3,5-(13)C(3), 2,4-(13)C(2), (18)O(2) and 2,4-(13)C(2)-(18)O(2) derivatives were obtained by the density functional theory (DFT) with the B3LYP functional and using the 6-31G(*) and 3-21G(*) basis sets. The calculated frequencies are compared with the solid infrared and Raman spectra. All the measured infrared and Raman bands were interpreted in terms of the calculated vibrational modes. The percentage of deviation of the bond lengths and bond angles gives a good picture of the normal modes, and serves as a basis for the assignment of the wavenumbers. Most computed bands are predicted to be at higher wavenumbers than the experimental bands. The calculated geometrical parameters show slight differences compared with the experimental results. These differences can be explained by the different physical state of Cu(II) bis-acetylacetone. The DFT-B3LYP calculations assumed a free molecule in the gas phase. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes.