The structural and vibrational properties of 6-(2-(2,4-dinitrophenylhydrazano)-tetrahydro-2thioxopyrimidin-4(1H)-one (3) prepared by condensation of synthesized thiobarbituric acid (1) with 2,4-dinitrophenylhydrazine (2) were studied using experimental FT-IR, FT-Raman, NMR spectra and theoretical calculations based on the density functional method were the simulated spectra coincides with exper...

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....

Vibrational analysis of the 2,6-bis(p-methyl benzylidene cyclohexanone) [PMBC] compound was carried out by using NIR FT-Raman and FT-IR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of PMBC have been investigated with the help of B3LYP/6-31 G(d) density functional theory method. The optimized geometry clearly demonstrates cyclo...

The FT-IR, FT-Raman and SERS Spectra of 1-Chloro 4-Flurobenzene (C6H4CLF) have been recorded in the range 4000-400cm -1 , the optimized geometry,frequency and intensity of the vibrtional bands of C6H4CLFhave been obtained by DFT levels of theory with complete relaxation in the 6-311**G basis sets. A complete vibrational assignment, aided by the theoretical frequency analysis, has been proposed....

A chemical behavior of Quercetin as antioxidant and metal chelator has become the subject of intense experimental research. In this paper, we apply a semi empirical approach to study the stability constant of Quercetin with metals like Cd, Pb and Bi. The comparative analysis of the theoretical formation constant of Quercetin-metal complexes with metals with experimental results shows that H-rem...

angioma or kaposiform hemangioendothelioma. Ann Dermatol Venereol. 2006;133:553-6. 10. Arai E, Kuramochi A, Tsuchida T, Tsuneyoshi M, Kage M, Fukunaga M, et al. Usefulness of D2-40 immunohistochemistry for differentiation between kaposiform hemangioendothelioma and tufted angioma. J Cutan Pathol. 2006;33: 492-7. 11. Enjolras O, Mulliken JB, Wassef M, Frieden IJ, Rieu PN, Burrows PE, et al. Resi...

Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six center index (SCI-AIM) which measures the electron delocalization. SCI-AIM values for the linear polyacenes indicate decreasing aromaticity going from outer to inner rings in the polyacene series. The SCI-AIM approach is compared to a Mulliken-like approach, and a critical comparison to the PDI ...

Molecular modelling is routinely employed to assign 3D structures to collision cross sections (CCSs) derived from ion mobility mass spectrometry experiments (IM-MS). The assignment of model structures to the experimental CCSs remains an ambiguous task, where one of several methods may be used to obtain a CCS from a given set of coordinates. The most reliable of the commonly used techniques, the...