Molecular structure, spectroscopic properties and DFT calculations of 2-(methylthio)nicotinic acid

The analyses of possible conformations, molecular structures, vibrational and electronic properties of 2-(methylthio)nicotinic acid molecule, C₇H₇NO₂S, with the synonym 2-(methylsulfanyl)nicotinic acid have been first presented theoretically. At the same time, FT-IR and micro-Raman spectra of 2-(methylthio)nicotinic acid were recorded in the regions 400–4000 cm^?1 and 100–4000 cm^?1, respectively. In our calculations, the DFTB3LYP method with 6–311G(d, p) basis set was used to have the structural and spectroscopic data about the mentioned molecule in the ground state and the results obtained were compared with experimental values. Furthermore, gauge invariant atomic orbital (GIAO) ¹H and ¹³C NMR chemical shifts in different solvents, UV-vis TD-DFT calculations, the highest occupied molecular orbitals (HOMO-2, HOMO-1, HOMO), lowest unoccupied molecular orbital (LUMO), molecular electrostatic potantial (MEP) surface, atomic charges and thermodynamic properties of molecule have been theoretically verified and simulated at the mentioned level. The energetic behavior of title molecule in different solvent media was investigated by using DFT/B3LYP method with 6–311G(d, p) basis set in terms of integral equation formalism polarizable continuum model (IEFPCM). In addition, the calculated infrared intensities, Raman activities, reduce masses and force constants of the compound under study have been also reported.     

Kaluza–Klein reduction of a quadratic curvature model

Palatini variational principle is implemented on a five dimensional quadratic curvature gravity model, rendering two sets of equations, which can be interpreted as the field equations and the stress-energy tensor. Unification of gravity with electromagnetism and the scalar dilaton field is achieved through the Kaluza–Klein dimensional reduction mechanism. The reduced curvature invariant, field equations and the stress-energy tensor are obtained in the actual four dimensional spacetime. The structure of the interactions among the constituent fields is exhibited in detail. It is shown that the Lorentz force density naturally emerges from the reduced field equations and the equations of the standard Kaluza–Klein theory are demonstrated to be intrinsically contained in this model.     

Irradiance fluctuations of partially coherent super Lorentz Gaussian beams

By using the semi-analytic approach introduced earlier, we formulate and subsequently evaluate the irradiance fluctuations of partially coherent super Lorentz Gaussian beams for orders of 10 and 11. Within the range of examined source and propagation conditions, our calculations show that there will be less fluctuations at short propagation distances as the Lorentzian property is increased. But the reverse will be applicable, if the longer propagation distances are considered. The use of focusing will cause reductions, particularly for beams with increased Lorentzian property.     

Comparison of NMR Water Proton T1 Measurements in Healthy and Pathological Blood

water proton T1 in blood from healthy volunteers and patients with acute leukaemia, lymphoma; iron deficiency anaemia, post hepatitic cirrhosis and tuberculosis, was measured by a FT-NMR spectrometer. Relaxation measurements were performed at 60MHz frequency and a temperature of (20 ± 0.5)C. The T1 measured for each disease correlates strongly with hemoglobin content. The spin-lattice relaxation time in each abnormal group was signaficantly (p < 0.001) elevated over normal group. There is little overlap between the healthy and abnormal groups. On the contrast, T1 ranges obtained for malignant groups and non-malignant diseases do overlap.     

Propagation factors of Hermite–Gaussian beams in turbulent atmosphere

Based on the extended Huygens–Fresnel integral and the second-order moments of the Wigner distribution function, an analytical formulae for the propagation factors (M²-factors) of coherent and partially coherent one-dimensional Hermite–Gaussian beams in a turbulent atmosphere are derived. Evolution properties of the M²-factor of the Hermite–Gaussian beam in a turbulent atmosphere are studied numerically in detail. Our results show that the M²-factor of the Hermite–Gaussian beam increases upon propagation in a turbulent atmosphere. The M²-factor of the Hermite–Gaussian beam with larger beam order (or lower coherence) increases slower that of the Hermite–Gaussian beam with smaller beam order (or higher coherence) in a turbulent atmosphere, which means that the Hermite–Gaussian beam with a larger beam order and lower coherence is less affected by a turbulent atmosphere. Our results will be useful in long-distance free-space optical communications.     

Two-dimensional agnor evaluation as a prognostic variable in urinary bladder carcinoma: a different approach via total agnor area/nucleus area per cell

Traditional criterions are not sufficient to predict accurately the recurrence of transitional cell carcinoma of the urinary bladder. Therefore, we aimed to evaluate the AgNORs via total AgNOR area/nucleus area (TAA/NA) for each cell as a prognostic parameter, in TCC of urinary bladder. Tumor tissues of 20 consecutive cases of male bladder cancer patients were divided into two groups as middle differentiated (LG) and high grade (HG). The extra-tumoral tissue (ETT) samples of 10 males served as control group. A second control group (HC) consisted of five healthy and normal bladder tissue samples. The 3 microm of sections from each paraffin embedded tumoral, extra-tumoral and normal tissue samples served as patient and control groups. After deparaffinization and rehydratation steps, silver (AgNO(3)) staining of nucleolar organizer regions-associated proteins (AgNORs) was performed. Instead of Giemsa stain, we used Hematoxylin for contra staining. The images of the 100 analyzable nuclei from each tissue sample, transferred by means of a video camera and video capture card from microscope and recorded onto a computer. Software was prepared in Delphi language for analysis. Mean (E+02) TAA/NA values of HC, ETT, LG and HG groups were 6.97+2.80, 5.70+1.82, 7.80+3.22 and 9.24+3.88, respectively. Statistical comparisons have shown significant differences between all groups.In conclusion, mean TAA/NA per cell has a potential to be a prognostic parameter. Therefore, further evaluation of big patient series will be useful.     

Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.     

Thermal,mechanical, and topographical evaluation of nonstoichiometric α-cyclodextrin/poly(ε-caprolactone) pseudorotaxane nucleated poly(ε-caprolactone) composite films

Three pseudorotaxanes (PpR) comprised of poly (ε-caprolactone) (PCL) and α-cyclodextrin (α-CD) with varying stoichiometric ratios were synthesized and characterized. Wide-angle X-ray diffraction (WAXD) and thermogravimetric (TGA) analyses provided conclusive evidence for complexation between the guest PCL and host α-CD. The as-synthesized and characterized PpRs were used at 10 and 20% concentrations as nucleants to promote the bulk PCL crystallization in composite films. Both WAXD and TGA provided evidence for intact PpR structures in the composite films. Isothermal differential scanning calorimetric (I-DSC) analyses, performed at various crystallization temperatures demonstrated significant differences in the crystallization patterns among the composite films. In addition, I-DSC analyses showed higher Avrami constant values (n) in the PpR-nucleated composite PCL films (n ~ 3), indicating 3-dimensional crystal growth. In the case of neat PCL films, however, lower n values indicated crystal growth in 1-dimensions or 2-dimensions. Moreover, atomic force microscopic analyses showed large crests and pits in PpR-nucleated PCL composites, with irregular morphologies leading to higher surface roughness. To the contrary, the crests and pits were much smaller in the neat PCL films, resulting in lower surface roughness values. Finally, mechanical testing revealed higher tensile strength for PpR-nucleated PCL composites films, demonstrating larger load bearing capabilities. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56, 1529–1537     

Thermal decomposition kinetics of polypyrrole and its star shaped copolymer

Thermal behavior of 2,4,6-tris(4-(1H-pyrrol-1-yl)phenoxy)-1,3,5-triazine monomer, polypyrrole, and their star shaped copolymer, were investigated using TG and DTA methods. It was found that Tria melts at 517 K and after than it starts to decompose. Decomposition proceeded in two stages which were corresponding to removal of branched groups and remaining core structure degradation, respectively. Polypyrrole and copolymer showed similar thermal behaviors. These compounds decomposed in three stages which are removal of solvent, removal of dopant anion and rest of structure decomposition. The calculation of activation energies of all reactions were realized using model-free (KAS and FWO) methods. The graphs were prepared which show the alteration of activation energy with decomposition ratio. Thermal analysis results showed that dopant anion and solvent removal activation energy values for copolymer are lower than polypyrrole. Star shaped loose-packed novel structure greatly facilitates solvent and dopant anion removal from copolymer. It can be concluded also that thermal analysis can be used as predict package structure of conducting polymers.