Vibrational spectroscopic and thermo dynamical property studies, Fukui functions, HOMO-LUMO, NLO, NBO and crystal structure analysis of a new Schiff base bearing phenoxy-imine group

This study covers the synthesis, structural characterization by experimental FT-IR, H-1 NMR and C-13 NMR, UV-Vis and single crystal XRD and comparison with theoretical calculations of a Schiff base compound bearing phenoxy group, C34H28N2O4 by using the DFT method 6-311G(d,p) basis set. The molecular geometry, the dipole moments, electrostatic potential, vibrational frequencies, HOMO-LUMO energy were calculated. NBO, NLO, thermodynamic properties and Fukui function were studied. In this work, theoretical values show good agreement with experimental values. (C) 2017 Elsevier B.V. All rights reserved

Eu(III) and Tb(III) complexes of 1,3-bis(4-chlorophenyl)-1,3-propanedione combined with phenanthroline ligand: synthesis, structural characterization, and thermogravimetric studies

-Diketone lanthanide complexes are used mainly in lighting, telecommunication, screens, safety inks, and marking as well as in the field of luminescent materials for probes in biosciences. Two new lanthanide ternary complexes, the general formula Eu(BCPP)(3)(Phen) and Tb(BCPP)(3)(Phen), combined 1,3-bis(4-chlorophenyl)-1,3-propanedione (BCPP) with 1,10-phenanthroline as a secondary ligand, were synthesized and structurally characterized by single crystal X-ray diffraction, elemental analysis, FT-IR, and MALDI-TOF MS. Single crystal X-ray diffraction analysis revealed that these Eu(III) and Tb(III) complexes displayed bidentate ligands and a square antiprism geometry for the metal center. Also, the absorption and thermal behavior of these lanthanide complexes were investigated. When the maximum absorption of the lanthanide complexes was compared, it was observed that the absorption wavelength of the lanthanide complexes were red shifted in DMSO, DMF, and DCM, depending on the polarity of the solvent

Synthesis, structural, spectral (FT-IR, H-1 and C-13 NMR and UV-Vis), NBO and first order hyperpolarizability analysis of N-(4-nitrophenyl)-2, 2-dibenzoylacetamide by density functional theory

The title compound, C22H16N2O5, was synthesized and characterized by experimental techniques (FT-IR, H-1 NMR, C-13 NMR, UV-Vis and X-Ray single crystal determination) and theoretical calculations. The molecular geometry, vibrational frequencies, molecular electrostatic potential (MEP), thermodynamic properties, the dipole moments, HOMO-LUMO energy has been calculated by using the Density Functional Theory (DFT) method with 6-311G(d,p) and 6-311++G(d,p) basis sets. H-1 and C-13 NMR chemical shifts show good agreement with experimental values. According to calculated results, the 6-311G(d,p) and 6-311++G(d,p) basis sets have showed similar results. The optimized geometry can well reproduce the crystal structure parameters. (C) 2015 Elsevier B.V. All rights reserved

Photoluminescence properties of samarium(III)-based complexes: Synthesis, characterization and single crystal X-ray

New eight-coordinate Sm(III) complexes have been synthesized by diketone ligand having different substituent groups and 1,10-phenanthroline. Structural parameters of complex [Sm(BCP-PPon)(3)(Phen)] were determined by single crystal X-ray diffraction study. Also, geometry optimization of the complexes were performed and compared with experimental data. In addition to photoluminescence properties of the Sm(III) complexes, elemental analysis, UV-Vis, FT-IR, MALDI-TOF MS methods were used to investigate of their structural properties. Synthesis studies, structure and luminescence of Sm(III) complexes of the type [Sm(MPBP-PPon)(3)(Phen)], [Sm(BMP-PPon)(3)(Phen)]center dot 2H(2)O, [Sm(BCP-PPon)(3)(Phen)] ([MPBP-PPon = 1-(4-methoxyphenyl)-3-(4-tert-butyl-phenyl)-1,3-propanedione; BMP-PPon = 1,3-bis(4-methoxyphenyl)-1,3-propanedione; BCP-PPon = 1,3-bis(4-chlorophenyl)-1,3-propanedione and Phen = 1,10-phenanthroline]) were reported in detail. The two types of intermolecular interactions (C-H center dot center dot center dot O) and (C-H center dot center dot center dot Cl) were observed in the structure of the complex [Sm(BCP-PPon)(3)(Phen)]. It was observed that the bond lengths' and angles' results obtained theoretically of the complex were in harmony with experimental data

Guided intraoperative scintigraphic tumor targeting of metastatic cervical lymph nodes in patients with differentiated thyroid cancer: a single-center report.

Our aim was to present our experiences related to performing neck surgery using the guided intraoperative scintigraphic tumor targeting (GOSTT) procedure for patients who had locally recurrent or persistent differentiated thyroid cancer (DTC) and who had undergone previous thyroid surgery