A combined crystallographic, spectroscopic, antimicrobial, and computational study of novel dipicolinate copper(II) complex with 2-(2-hydroxyethyl)pyridine

Novel dipicolinate complex of copper(II) ion, [Cu(hepy)(dpc)H2O] [hepy: 2-(2-hydroxyethyl)pyridine; dpc: dipicolinate or pyridine-2,6-dicarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. [Cu(hepy)(dpc)H2O] was investigated for antimicrobial activity against a fungal strain, Gram-positive, and Gram-negative bacteria. The compound was found to be active against of all microorganisms (MIC values 512-1,024 mu g mL(-1)). The mixed-ligand copper(II) complex was satisfactorily modeled by calculations based on following hybrid density functionals: LSDA, BPV86, B3LYP, B3PW91, MPW1PW91, PBEPBE, and HCTH. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, calculated data show that the predicted geometries can reproduce the structural parameters. The performance of these functional approaches for the calculation of electron paramagnetic resonance hyperfine coupling constant Cu2+ ion was evaluated critically by comparison with experimental data. The g values obtained from density functional theory (DFT) calculations were in compatible with the experimental results, whereas the A values were not. Electronic structure of the complex was calculated using time-dependent DFT method with the polarizable continuum model. Descriptions of frontier molecular orbitals and the relocation of the electron density of the compound were determined. Because the calculations of vibrations were carried out in gaseous phase there were shifts in vibration frequencies above 3,000 cm(-1)

Three novel dipicolinate complexes with the pyridine-2,6-dimethanol - A combined structural, spectroscopic, antimicrobial and computational study

Three new dipicolinate complexes, [M(dmp)(dpc)]center dot H2O [M = Co(II) (1); Zn(II) (2); Ni(II) (3); dmp: pyridine-2,6-dimethanol; dpc: dipicolinate or pyridine-2,6-dicarboxylate], were synthesized and combined with experimental and theoretical study on molecular, vibrational and electronical properties. The central M(II) ion in all complexes is bonded to dpc and dmp ligands through pyridine nitrogen atom together with two oxygen atom, forming the distorted octahedral geometry. The complex molecules, connected via O-H center dot center dot center dot O hydrogen bonds, form a supramolecular structure. The complexes were also screened for antimicrobial activity against human pathogenic Gram-positive, Gram-negative bacteria and fungi. Among the tested microorganisms, Streptococcus pneumoniae was the most sensitive strain, especially to H(2)dpc and its complexes. The EPR spectra of Cu2+ doped polycrystalline complexes indicate that the paramagnetic center has a rhombic symmetry. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, calculated data show that the predicted geometries can reproduce the structural parameters. The electronic station in the frontier orbitals of the dipicolinate complexes calculated from the experimental data is compared to the results of time-depended DFT calculations with the polarizable continuum model and UV-Vis spectrum of the complexes has been discussed on this basis. Calculated vibrational frequencies using the DFT and HF method are consistent with the experimental IR data. (C) 2012 Elsevier Masson SAS. All rights reserved

Structural, antimicrobial and computational characterization of 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea

ATIS, Murat/0000-0003-4429-6897; TAS, MURAT/0000-0002-2879-6501WOS: 000310665200043PubMed: 22999164A new thiourea derivative, 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea (bcht) has been synthesized from the reaction of 2-amino-4-chlorophenol with benzoyl isothiocyanate. The title compound has been characterized by elemental analyses, FT-IR, C-13, H-1 NMR spectroscopy and the single crystal X-ray diffraction analysis. The structure of bcht derived from X-ray diffraction of a single crystal has been presented. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts (C-13 NMR and H-1 NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The UV absorption spectra of the compound that dissolved in ACN and MeOH were recorded. Bcht was also screened for antimicrobial activity against pathogenic bacteria and fungi. (C) 2012 Elsevier B.V. All rights reserved.Nevsehir University Scientific Research Projects Unit (BAP)Nevsehir Haci Bektas Veli University [2011/14]This work supported by Nevsehir University Scientific Research Projects Unit (BAP, Project No.: 2011/14). We also thank Assoc. Prof. Dr. Osman CANKO for Gaussian 09 calculation performed at Erciyes University, Kayseri, Turkey

Structural, spectral, optical and antimicrobial properties of synthesized 1-benzoyl-3-furan-2-ylmethyl-thiourea

TAS, MURAT/0000-0002-2879-6501; ATIS, Murat/0000-0003-4429-6897WOS: 000323468500011The 1-benzoyl-3-furan-2-ylmethyl-thiourea (bftu) was synthesized and its structure was determined by elemental analyses, IR spectroscopy, H-1 and C-13 NMR spectroscopy and single crystal X-ray diffraction analysis. Also its antimicrobial activity was determined. We analyzed the optimized geometric structure and energies of bftu in the ground state as theoretically. Theoretical calculations were performed at the DFT level. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution (TED). The nuclear magnetic resonance (NMR) chemical shifts of bftu molecule were calculated using the gauge-invariant-atomic orbital (GIAO) method in acetone solution and compared with the experimental data. The dipole moment, linear polarizability and first hyper polarizability values were also computed. (c) 2013 Elsevier B.V. All rights reserved.Nevsehir University Scientific Research Projects Unit (BAP)Nevsehir Haci Bektas Veli University [2012/6]We thank the Nevsehir University Scientific Research Projects Unit (BAP, Project No.: 2012/6) for providing financial support. We also thank Assoc. Prof. Dr. Osman CANKO for Gaussian 09 calculation performed at Erciyes University, Kayseri, Turkey

A New Photoluminescent and Antibacterial Polymeric Silver(I) Complex Generated from Pyridine-2,3-dicarboxylic Acid

Ondokuz Mayis University [PYO.MUH.1904.11.015]A new two-dimensional polymeric [Ag-2(mu-Hpydc)(2)(mu-pyz)](n) (1) (H (2) pydc = pyridine-2,3-dicarboxylic acid, pyz = pyrazine), has been synthesized and characterized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. X-ray diffraction analyses show that Hpydc exhibits novel coordination mode in 1, acts as a bridging ligand between two Ag(I) centers via deprotonated carboxylate mu-O1 atoms, forming binuclear [Ag-2(mu-Hpydc)(2)] units (Ag center dot center dot center dot Ag separation is 2.9482(4) ). These units are connected to each other through pyz and Hpydc ligands, leading to two-dimensional polymeric structure. The coordination geometry around the silver(I) ions in the complex is a highly distorted square-pyramidal (tau = 0.229) with an AgN2O3 chromospheres. The solid state photoluminescence properties of 1 and H (2) pydc have been studied at room temperature. Furthermore, the complex has been tested for its in vitro antibacterial activity and is determined to be highly effective for antibacterial activity against Gram-positive and Gram-negative pathogenic bacteria cells. A new polymeric 2D silver(I) complex [Ag-2(mu-Hpydc)(2)(mu-pyz)](n) (1) (H (2) pydc = pyridine-2,3-dicarboxylic acid, pyz = pyrazine) has been synthesized and characterized by elemental analysis, IR spectroscopy, thermal analysis and single crystal X-ray diffraction. The solid state photoluminescence properties of 1 and H (2) pydc have been studied at room temperature and also it has been tested for its in vitro antibacterial activity