FT-IR Spectroscopic Investigation of Hofmann Td-Type Complexes of 2-, and 3-Chloropyridine

Hofmann-type modified clathrate hosts containing 2- or 3-chloropyridine molecules attached to metal (II) tetracyanocadmate frame, with a given formula: M(Clpy)₂Cd(CN)₄ where M = Mn, Ni or Cd; Clpy = 2- or 3-chloropyridine, have been synthesised for the first time. Their FT-IR spectra are reported in the 400–4000 cm^-1 region. All the vibrational modes of coordinated Clpy are characterised. The spectral features of the compounds studied are found to be similar to each other indicating that they have analogous structures. The coordination effect on the Clpy modes is analyzed.     

Vibrational assignment, <Emphasis Type="Italic">ab initio</Emphasis> calculation and normal coordinate analysis of 2,2′-biquinoline

The vibrational wavenumbers and the fundamental modes of 2,2′-biquinoline were obtained by density functional theory (DFT) with the B3LYP functional using the 6-31G(d,p) basis set. The calculated wavenumbers were scaled by a single factor of 0.965 to correct them for vibrational anharmonicity, but the force constants were overestimated. Normal coordinate analysis of the molecule was also carried out by using the force field of the quinoline molecule and the force field parameters of quinoline are shown to be transferable to 2,2′-biquinoline. The potential energy distribution associated with the normal modes is also given. The theoretical wavenumbers are found to be in good agreement with the experimental data.     

Toxic and trace element analysis of surface sediments from the Gulf of Saros by INAA and XRF methods

Some surface sediment samples, collected from 53 sampling sites of the Saros Gulf, were analyzed quantitatively by radioisotope energy dispersive X-ray fluorescence (EDXRF) and instrumental neutron activation analysis (INAA). Results indicated some correlations between Rb and Sr (r = 0.64), Fe₂O₃ and MnO (r = 0.59), Th and La (r = 0.71), Th and Ce (r = 0.64), Th and Sm (r = 0.60), concentration pairs. U and Th results are found to be compatible with those given in the literature for marine sediments.     

Molecular Structure,Vibrational Spectra,Molecular Docking,and ADMET Study of Cellulose Triacetate II

Optics and Spectroscopy - People have started to look for alternative sources because of the health problems created by petrochemical products used in all areas of human life and environmental...     

Adsorption of isoniazid onto sepiolite–palygorskite group of clays: An IR study

The adsorption of isoniazid (INH) on sepiolite, loughlinite (natural Na-sepiolite) and palygorskite from Anatolia was investigated by FT-IR spectroscopy. Experimental results indicated that INH molecules, adsorbed on sepiolite–palygorskite group of clays, are coordinated to surface hydroxyls by H-bonding interaction through the pyridine ring nitrogen lone pairs. Moreover, some of the adsorbed INH molecules may enter the interior channels of the sepiolite–palygorskite structure and involve H-bonding interaction with zeolitic water. Some intensity and frequency changes in the OH stretching band of surface hydroxyls (Si–OH) of the INH-treated sepiolite and loughlinite were observed. However, this band is found to be less affected by the adsorption of isoniazid in the case of palygorskite, probably because the surface Si–OH groups in palygorskite appear to be less abundant than in sepiolite or loughlinite.     

DFT and MP2 based quantum mechanical calculations and a theoretical vibrational spectroscopic investigation on roscovitine,a potential drug to treat cancers

Theoretically possible stable conformers of free roscovitine molecule in its electronic ground state were searched by means of molecular dynamics and energy minimization calculations performed using the MM2 force field. Afterwards, geometry optimization and thermochemistry calculations were carried out at room temperature for each of the found minimum‐energy conformers using the MP2 and DFT based electronic structure methods and different Pople‐style basis sets. The results obtained from these calculations confirmed that the strong intramolecular hydrogen bonding between the purine‐nitrogen and hydroxyl‐hydrogen atoms plays an important role on the rigidity of roscovitine molecule and causes a dramatic reduction in the number of the possible stable conformers of this molecule at room temperature. Furthermore, the same calculation results also revealed that two of the found seven stable conformers are considerably more favorable in energy than the others and thus dominate the experimental room‐temperature spectra of the molecule. In the light of the theoretical vibrational spectral data obtained for these two conformers, a successful assignment of the fundamental bands observed in the experimental IR and Raman spectra recorded at room temperature for solid roscovitine and for its ethanol solution is given, and the effects of the substitution and intramolecular hydrogen bonding on the fundamental bands associated with purine and phenyl group vibrations are discussed in detail. In the fitting of the calculated harmonic wavenumbers to the corresponding experimental wavenumbers, two different scaling procedures, called ‘dual scale factors’ and ‘Scaled Quantum Mechanical Force Field (SQM FF) methodology’, were applied independently. Both procedures yielded results generally in good agreement with the experiment; however, the SQM FF methodology proved its superiority over the other. Copyright © 2010 John Wiley & Sons, Ltd.     

Using Raman Spectroscopy to Investigate the Molecular Level Characteristics of Endometriosis

Optics and Spectroscopy - Endometriosis is a benign gynecologic disorder. It is particularly common among young women and may make pregnancy difficult. In this study molecular level...     

FT-IR Spectroscopic Investigations Adsorption of Pyrazinamide and 4-Aminopyrimidine by Clays

The adsorption of pyrazinamide (PZA) and 4-aminopyrimidine (4APM) on natural sepiolite, loughlinite (Na-sepiolite), natural and ion-exchanged montmorillonite (Co- or Cu-montmorillonite) has been investigated using FT-IR spectroscopy. The intercalation of pyrazinamide and 4-aminopyrimidine within natural and ion-exchanged montmorillonites has been shown by X-ray diffraction to increase the interlayer spacing. PZA and 4APM interacted with montmorillonites by direct or indirect coordination (through water molecules) to the exchangeable cations. The spectroscopic results indicate that PZA or 4APM molecules adsorbed on sepiolite and loughlinite are coordinated to Lewis acidic centers or surface hydroxyls by H-bonding interaction through either one of the pyrimidine ring nitrogen lone pairs (in the case of 4APM) or carbonyl group (in the case of PZA).     

New ring-like models and ab initio DFT study of the medium-range structures,energy and electronic properties of GeSe2 glass

Ab initio DFT calculations were performed on Ge_nSe_m nanoclusters (n?=?2, 3, 5, 6, 12; m?=?6–9, 14, 16, 30) that represent the local structure of GeSe₂ glass and on some ‘defect’ Ge_nSe_m clusters that are thought to be related to the inhomogeneity of the structure at the nanoscale. The optimal geometries, total energies and their derivatives as well as the electronic properties of Ge_nSe_m nanoclusters were calculated using traditional DFT method. In addition, the TD-DFT method has been applied to calculate the electronic band gaps of the clusters. The calculated physico-chemical properties of Ge_nSe_m nanoclusters and their couplings with the local-and medium-range order structure formations in GeSe₂ glass are analysed and discussed.