Showing papers in "Journal of Molecular Structure in 2011"

TL;DR: This review hopefully contributes to a re-appraisal of the published literature and to a more appropriate use of fluorescence quenching to study ligand binding.

TL;DR: In this paper, the authors used FT-IR spectroscopy, X-ray diffraction and thermogravimetry to find the most convenient procedure to make an easy differentiation between various kinds of wood.

TL;DR: In this paper, the dielectric parameters refraction index n and absorption coefficient κ of various polymers determined by THz time-domain spectroscopy with a very high precision are reported.

TL;DR: In this paper, the absorption spectra of liquid water at various temperatures in the whole IR region ( 0 ν ˜ 4000 cm - 1 ) were obtained from ATR spectra recorded in the mid-IR region combined with absorption spectrum measured in the FIR region.

TL;DR: In this article, the effect of the CeO 2 composition on the structure of the iron phosphate glasses system has been examined, and the results show that the glass transition temperature (T g ) linearly increases with the addition of C 2 content, indicating an increase in thermal stability tendency with increasing C 2.

TL;DR: A density functional theory (DFT) study of xanthene (XEN) and two of its derivatives namely xanthone (XAN) and xanthione (XION) recently used as corrosion inhibitors for mild steel in 0.5 M H2SO4 was undertaken at the B3LYP/631G (d) level as mentioned in this paper.

TL;DR: In this article, a review article summarizes the recent data about novel tautomeric iono-, solvato-, thermo-, and photochromic Schiff bases and investigates the proton transfer mechanisms.

TL;DR: In this paper, the influence of the Zn and Mg content on the structural and magnetic properties of cubic cobalt ferrites (CoFe2O4) synthesized by chemical co-precipitation method was investigated using X-ray powder diffraction (XRD), Raman spectroscopy and vibrating sample magnetometer (VSM).

TL;DR: The use of terahertz radiation in the investigation and understanding of biological systems and medical diagnosis is reviewed in this article. But, the authors focus on the application of the radiation in medical applications.

TL;DR: In this paper, the 0.5P2O5·xBaO·(0.5−x) Li2O glass system was investigated by FT-IR, Raman and thermoluminescence as a possible dosimetic material.

TL;DR: In this paper, the physicochemical properties of the synthesized apatites were analyzed using various analytical methods, such as X-ray diffraction (XRD), infrared spectroscopy (FTIR), and high-resolution solid-state nuclear magnetic resonance (SSNMR).

TL;DR: A benzylidene derivative of arjunolic acid was synthesized and characterized by X-ray structural studies and the electronic structure was calculated at the DFT level with a detailed analysis of Hirshfeld surface and fingerprint plot facilitating a comparison of intermolecular interactions as mentioned in this paper.

TL;DR: In this article, a Schiff base ligand was synthesized by the condensation reaction between 2′-methyleacetoacetanilide and 2-amino-3-hydroxypyridine.

TL;DR: The binding distances between the donor (HSA) and the acceptors (catechins) estimated by the Forster theory revealed that non-radiation energy transfer from HSA to catechins occurred with high possibility and contributed to the current knowledge in the area of protein–ligand binding, particularly catechin–HSA interactions.

TL;DR: In this article, the adsorption of p-aminothiophenol (p-ATP) on gold nanorods (GNRs) using localized surface plasmon resonance (LSPR) and surfaceenhanced Raman scattering (SERS) spectroscopies, as function of molecular concentration and pH values in solution, was studied.

TL;DR: In this article, a low energy process associated with rotation of the amino group, with an activation energy of 1.8-±-0.6-kcal/mol, was investigated with 1 H NMR relaxation measurements.

TL;DR: In this article, normal and cancer affected samples of colon tissue have been measured using transmission time-domain terahertz spectroscopy and continuous wave T2W imaging, and the conditions for discrimination between normal and affected formalin-fixed and paraffin-embedded tissue are discussed.

TL;DR: Gerbino et al. as discussed by the authors presented the work of Gerbino and Esteban Provincia de Buenos Aires Gobernacion Comision of Investigaciones Cientificas Centro de Investigacion y Desarrollo en Criotecnologia de Alimentos Consejo Nacional de Investigación y Tecnicas centro cientifico Tecnologico Conicet - La Plata Centro De Investigacion et al., C.

TL;DR: In this paper, the use of polyvinyl pyrrolidone (PVP) as a surfactant to control the growth of silver nanoparticles at room temperature is explored.

TL;DR: In this paper, the structure of propane-mide (H2L) has been confirmed by elemental analysis, IR and 1HNMR spectroscopy, and it has been used to produce diverse complexes with Ni, Co(II), and Cu(II) ions.

TL;DR: In this article, a zero-dimensional (0-D) hybrid compound [C6H4(NH3)2]2Bi2I10·4H2O was synthesized and characterized by single-crystal X-ray diffraction.

TL;DR: In this paper, the structure of the benzimidazol-2-ylmethyl-phenylamine (L 2 ) and its Pd-II and Pt-II complexes were elucidated using a variety of physico-chemical techniques, including geometry optimization, vibrational assignments, charge distribution and molecular orbital description HOMO and LUMO.

TL;DR: In this paper, the Fourier transform infrared (FTIR) and FT-Raman spectra of 8-chloroquinoline and 8-nitroquinoline (8NQ) have been recorded in the range 4000-400 and 4000-100 cm−1, respectively.

TL;DR: In this article, a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 2-amino-4-chlorobenzonitrile (2A4CBN) was reported.

TL;DR: In this article, the influence of substitution of divalent Mg2+ ions for monovalent Na+ in the structure of silicate glasses which contain 55% SiO2 was investigated by Magic-Angle Spinning (MAS) Nuclear Magnetic Resonance (NMR), Raman spectroscopy and Fourier Transformed Infrared Spectroscopy (FTIR), in both qualitative and quantitative basis.

TL;DR: In this paper, an organic compound (E)-1-(4-methoxyphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one [MPTCPP] with molecular formula C16H11Cl3O2 was synthesized using Claisen-Schmidt condensation reaction method.

TL;DR: In this paper, the authors applied infrared, normal Raman, SERS and SEF spectroscopies to study four size-fractions of charcoal (>2mm, 2-1-mm, 1-0.5mm) and Pinus pinea forest.

TL;DR: In this article, the spectroscopic properties of indigo, one of the most important natural dyes present in nature, have been investigated by means of DFT and TD-DFT calculations and Raman and IR spectroscopies.

TL;DR: In this article, the same spectroscopic reutilized techniques were used to identify the induced defects generated after successive gamma irradiation and the influence of molybdenum ions on the irradiation process.

TL;DR: In this article, the experimental and theoretical vibrational spectra of 4-phenylimidazole (4-PI) were studied using density functional harmonic calculations, and only one tautomeric form was found most stable structure.