Showing papers in "Journal of Molecular Structure in 2007"

TL;DR: The 4PCAH·Cl was characterized by single crystal X-ray diffraction, B3LYP/6-31G(d,p) calculations, and FTIR spectrum.

TL;DR: In this article, the stability and structural features of calf-thymus DNA complexes with EB, acridine orange (AO), methylene blue (MB) and other fluorescent compounds are examined.

TL;DR: Mossbauer and Fourier transform infrared (FT-IR) spectroscopies and thermal field emission scanning electron microscopy (FE SEM) were used to investigate the precipitation of iron oxides from FeSO 4 solutions as mentioned in this paper.

TL;DR: The binding of nevadensin to human serum albumin (HSA) in aqueous solution was investigated for the first time by molecular spectroscopy and modeling and indicated that the flavonoids containing methoxy groups which are in aromatic rings can bind to HSA with higher affinity.

TL;DR: In this article, a new topological descriptor T-scale is derived from principal component analysis (PCA) on the collected 67 kinds of structural and topological variables of 135 amino acids.

TL;DR: In this article, the structures of azo and azo-azomethine compounds were determined by IR, UV-vis, 1H NMR and 13C NMR spectroscopic techniques, and/or X-ray diffraction studies.

TL;DR: The theory, instrumentation and applications of Raman optical activity (ROA), which measures vibrational optical activity by means of a small difference in the intensity in the Raman scattering from chiral molecules in right and left-circularly polarized incident light or, equivalently, a small circularly polarized component in the scattered light, are briefly reviewed in this article.

TL;DR: In this paper, low crystalline ferrihydrite (2-XRD lines) was synthesized and thermally treated between 195 and 325°C in air, and the obtained products were characterized by XRD, FT-IR and 57Fe Mossbauer spectroscopies.

TL;DR: The bisorotate (H2OA)1− complexes were synthesis and characterized by elemental analysis, molar conductivity, spectral methods (UV-vis, mass, 1H NMR and mid infrared spectra), and simultaneous thermal analysis (TG and DTG) techniques.

TL;DR: In this article, the feature of brucine binding to human serum albumin was investigated via fluorescence and UV/vis absorption spectroscopy, which revealed that the hydrophobic interaction plays a major role in stabilizing the complex; the binding site number n and apparent binding constant K A, corresponding thermodynamic parameters the free energy change (Δ G ), enthalpy change ( Δ H ), and entropy change ( Δ S ) at different temperatures were calculated.

TL;DR: The most stable forms of 2,4,6,8,10,12-hexanitro-2,4-6, 8, 10, 12-hexaazaisowurtzitane (CL-20) were analyzed at the B3LYP/6-31G+(d,p) level of theory and the activation energies of those transitions were found to be quite low and lie in the range 1.2-4.0 ǫ −1.

TL;DR: Steady-state and time-resolved fluorescence spectroscopy techniques were used to study the interaction of the flavonoid rutin with human serum albumin (HSA) as well as spectral properties of the protein-bound flavonoids.

TL;DR: Copper-amino acids complexes in aqueous solution were synthesized and characterized by means of elemental, thermal and IR, UV-Vis and EPR spectroscopic investigations as mentioned in this paper.

TL;DR: In this article, molecular charge-transfer complexes of the donor 2,6-diaminopyridine with π-acceptors tetracyanoethylene (TCNE), 2,3-dichloro-5, 6-dicyano- p -benzoquinone (DDQ) and tetrachloro p-benzoinone(chloranil) were studied spectrophotometrically in chloroform at room temperature.

TL;DR: In this paper, a new bifunctional compound C31H26N3O16CrMn has been synthesized, which exhibits ferromagnetic (Tk −5.1 K) and photochromic properties in the solid state.

TL;DR: The results of the identification of six sheet silicates originating from the Republic of Macedonia: chrysotile, Mg3Si2O5(OH)4; antigorite, (Mg,Fe2+)3Si 2O5 (OH) 4; talc, mg 3Si 4O10(OH), clinochlore, (mg, Fe2+)5Al(Si 3Al)O10 (OH), BaAl2Si 2 O8·H2O and montmorillonite, using vibrational spectroscopy were presented

TL;DR: X-ray scattering and molecular dynamics simulations are carried out on pure water and aqueous lithium chloride solutions at four salt concentrations 0.5, 1.5, 3 and 4 molal as mentioned in this paper.

TL;DR: In this paper, the molecular geometry and vibrational frequencies of piperidine and 4-methylpiperidine in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31 G(d) as the basis set.

TL;DR: In this article, the binding of MTX to bovine serum albumin (BSA) was studied by monitoring the changes in the emission fluorescence spectra of protein in the presence of methotrexate at excitation wavelength of 280 and 295 nm.

TL;DR: In this paper, an improved algorithm and a program for estimating the center of gas-phase electron diffraction patterns, sector center, intensity curve, and additive asymmetric background are presented.

TL;DR: In this paper, Fourier transform infrared (FT-IR) spectroscopy, circular dichroism (CD) and molecular modeling methods were used to characterize optical properties of the Daidzein-HSA complex and to gain information on the binding mechanism at molecular level.

TL;DR: In this article, the interaction between bovine serum albumin (BSA) and clozapine (CZP) was investigated using fluorescence spectroscopy (FS) and UV.

TL;DR: The PA/p K a equalization principle as discussed by the authors, which is the idea that H-bond strengths can be rationalized in terms of matching between acid-base properties of the Hbond donor and acceptor moieties, is more than forty years old but has never been verified in its generality for lack of suitable data.

TL;DR: In this article, aryl-N-(arylsulfonyl)-N-(triphenylphosphoranylidene)imidocarbamates in CDCl3, CD3COCD3, and CD3OD at the temperature range of 183-298

TL;DR: In this article, the molecular structures and vibrational spectra of the three isomers of pyridinecarboxamide (picolinamide, nicotinamide, isonicotinamide) were calculated with the density functional theory (DFT) method using the B3LYP function and the 6-31++G(d,p), Z2PolX, Z3PolX basis sets.

TL;DR: The structure of N -2-fluorobenzoyl- N ′-4methoxyphenylthiourea (FBMPT) derived from X-ray diffraction of a single crystal has been presented in this paper.

TL;DR: In this paper, the electronic and nonlinear optical properties of six phenyltriazine isomers were calculated at the B3LYP/6-31++G(d,p) level.

TL;DR: In this paper, the crystal and molecular structure of 1-methylpyrrol-2-yl trichloromethyl ketone (PTK) was determined and the C-Cl,O halogen bonds were found.

TL;DR: In this paper, a series of mononuclear azido- and dicyanamido-Cu(II) complexes were synthesized and structurally characterized by electronic and IR spectroscopy as well as by X-ray.