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Browsing Makale Koleksiyonu by Subject

Browsing Makale Koleksiyonu by Subject "Chemistry"

Now showing items 1-20 of 46

1H-pyrazole-3-carboxylic acid: Experimental and computational study

Sumeyye Alturk; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf (ELSEVIER, 2018)

The FT-IR and UV-Vis spectra for 1H-pyrazole-3-carboxylic acid (H(2)pc) were recorded in methanol solvent. The optimized molecular structure, vibrational frequencies and NMR chemical shifts of the title molecule in methanol ...
5-Methyl-2-thiophenecarboxaldehyde: Experimental and TD/DFT study

Avcı, Davut; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2018)

The 5-Methyl-2-thiophenecarboxaldehyde (MTC) and its derivatives present a wide range of biological activities. In this regard a combined experimental and theoretical analysis for MTC and its derivatives can help to ...
A Co(III) complex with a tridentate amine-imine-oxime ligand from 1,2,3,4-tetrahydroquinazoline: synthesis, crystal structure, spectroscopic and thermal characterization

Delibaş, Nagihan (TAYLOR & FRANCIS LTD, 2009)

A cobalt(III) complex [Co(L)2]Cl PPO H2O (1) (HL = 1-(2-aminobenzylimino)-1-phenyl-propan-2-one oxime, PPO = 1-phenyl-1,2-propanedione-2-oxime) has been synthesized and characterized by elemental analyses, spectral, thermal, ...
A new dinuclear copper (II) complex of 2,5-Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential alpha-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations

Avcı, Davut; Sumeyye Alturk; Fatih Sonmez; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf; Belma Zengin Kurt; Dilek Ozturk; Necmi Dege (WILEY, 2019)

A new dinuclear copper (II) complex of 2,5-furandicarboxyclic acid with 4(5)-methylimidazole, [Cu (FDCA)((4(5)MeI)(2)](2)center dot 2H(2)O, was synthesized, and its structure characterized by XRD, FT-IR and UV-Vis spectroscopic ...
A novel series of M(II) complexes of 6-methylpyridine-2-carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, alpha-glucosidase activity, density functional theory calculations and molecular docking

Avcı, Davut; Suemeyye Alturk; Fatih Sonmez; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf; Belma Zengin Kurt; Necmi Dege (WILEY, 2019)

Novel complexes of 6-methylpyridine-2-carboxylic acid and 4(5)methylimidazole, namely [Mn(6-mpa)(2)(4(5)MeI)(2)] (1), [Zn(6-mpa)(2)(4(5)MeI)(2)] (2), [Cd(6-mpa)(2)(4(5)MeI)(2)] (3), [Co(6-mpa)(2)(4(5)MeI)(2)] (4), ...
A novel series of mixed-ligand M(II) complexes containing 2,2 '-bipyridyl as potent alpha-glucosidase inhibitor: synthesis, crystal structure, DFT calculations, and molecular docking

Avcı, Davut; Sumeyye Alturk; Fatih Sonmez; Tamer, Ömer; Başoğlu, Adil; Atalay, Yusuf; Belma Zengin Kurt; Necmi Dege (SPRINGER, 2019)

Diabetes mellitus (DM) is a common degenerative disease and characterized by high blood glucose levels. Since the effective antidiabetic treatments attempt to decrease blood glucose levels, keeping glucose under control ...
A unique manganese (II) complex of 4-methoxy-pyridine-2-carboxylate: Synthesis, crystal structure, FT-IR and UV-Vis spectra and DFT calculations

Tamer, Ömer (ELSEVIER SCIENCE BV, 2017)

The first metal complex of 4-Methoxy-pyridine-2-carboxylic acid, [Mn(4-mpic)(2)(H2O)(2)], has been synthesized, and its crystal structure has been determined by X-Ray diffraction method. The FT-IR spectrum for [Mn(4-mpic ...
Aldehyde Substituted Phthalocyanines: Synthesis, Characterization and Investigation of Photophysical and Photochemical Properties

Pinar Sen; Yıldız, Salih Zeki; Ali Erdogmus; Necmi Dege; Atalay, Yusuf (SPRINGER/PLENUM PUBLISHERS, 2016)

The new free and nickel phthalocyanine derivatives, tetrakis [(2-formylphenoxy)-phthalocyanine (4), tetrakis [(2-formylphenoxy)-phthalocyaninato]nickel(II) (5) have been synthesized via de-protection of tetra acetal-substituted ...
Antimicrobial activities, DNA interactions, spectroscopic (FT-IR and UV-Vis) characterizations, and DFT calculations for pyridine-2-carboxylic acid and its derivates

Tamer, Ömer; Sevil Arabaci Tamer; Onder Idil; Avcı, Davut; Hatice Vural; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2018)

In this paper, pyridine-2-carboxylic acid, also known as picolinic acid (pic), and its two derivate, 4-methoxy-pyridine-2-carboxylic acid (4-Mpic) and 4-chloro-pyridine-2-carboxylic acid (4-Clpic) have been characterized ...
Characterisation of 1,3-diammonium propylselenate monohydrate by XRD, FT-IR, FT-Raman, DSC and DFT studies

S. Thirunarayanan; V. Arjunan; M. K. Marchewka; S. Mohan; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2016)

The crystals of 1,3-diammonium propylselenate monohydrate (DAPS) were prepared and characterised X ray diffraction (XRD), FT-IR, FT-Raman spectroscopy, and DFT/B3LYP methods. It comprises protonated propyl ammonium moieties ...
Comparative study of DFT/B3LYP, B3PW91, and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone

Avcı, Davut; S. Bahceli; Tamer, Ömer; Atalay, Yusuf (CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2015)

The optimized molecular structures, conformational analyses, vibrational (IR) frequencies and their assignments, maximum electronic absorption wavelengths (gas phase and in ethanol solvent), H-1 and C-13 NMR chemical shift ...
Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material

Sumeyye Alturk; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2017)

The molecular geometrical, vibrational frequency, molecular static polarizability and hyperpolarizability parameters, as well as HOMO-LUMO energies of 4-Aminopyridinium monophthalate (4-APMP) as potential nonlinear optical ...
Computational note on theoretical studies of ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate

Atalay, Yusuf; Avcı, Davut (ELSEVIER SCIENCE BV, 2006)

The molecular geometry and vibrational frequencies of the title (C10H8N4S4) compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31 G(d) basis set. ...
Computational note on theoretical studies of molecular structure and vibrational spectra of 4,8-bis(2-hydroxybenzyl)-cis-octahydro [1,4]-oxazino [3,2-b]-1,4-oxazine

Atalay, Yusuf; Avcı, Davut (ELSEVIER SCIENCE BV, 2006)
Crystal growth, structural and spectroscopic characterization, antimicrobial activity, DNA cleavage, molecular docking and density functional theory calculations of Zn(II) complex with 2-pyridinecarboxylic acid

Tamer, Ömer; Avcı, Davut; Emine Celikoglu; Onder Idil; Atalay, Yusuf (WILEY, 2018)

A Zn(II) complex with 2-pyridinecarboxylic acid was prepared, and its crystal structure characterization was carried out using X-ray diffraction analysis. The spectroscopic properties of the Zn(II) complex were determined ...
Crystal structure, spectroscopic (FT-IR, H-1 and C-13 NMR) characterization and density functional theory calculations on Ethyl 2-(dichloromethyl)-4-methyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate

A. Pekparlak; Tamer, Ömer; S. D. Kanmazalp; N. Berber; M. Arslan; Avcı, Davut; N. Dege; E. Tarcan; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2018)

A multicomponent reaction between ethyl 3-aminocrotonate, phenyl isothiocyanates, 2,2-dichloroacetyl chloride and to give 6-thioxo-1,6-dihydropyrimidine-5-carboxylate. This one-pot, three-component condensation took place ...
Determination of the optical constants of 2-amino-5-phenyl-1,3,4-thiadiazole by Hartree-Fock and density functional method (B3LYP)

Atalay, Yusuf (ELSEVIER SCIENCE BV, 2005)

The optical constants (real and imaginary refractive index) and complex dielectric constants of 2-amino-5-phenyl-1,3,4-thiadiazole between 4000 and 400 cm(-1) at 25 degrees C were calculated using the Hartree-Fock and ...
Dielectric characteristics of a Ce3+-doped Sr0.61Ba0.39Nb2O6 single crystal with Cole-Cole plots technique

Şentürk, Erdoğan (ACADEMIC PRESS INC ELSEVIER SCIENCE, 2004)

In this paper, we have investigated relaxation mechanisms and dielectric characteristics of an Sr0.61-xBa0.39Nb2O6Cex (abbreviated as SBN61 and x=0.0066) single crystal with dielectric spectroscopy measurements. The crystal ...
(E, E)S, S '-bis(2-benzimidazolylmethyl) dithioglyoxime, synthesis and characterization of heterotrinuclear complexes of and determination of their metal contents by EDXRF analysis

Yıldız, Salih Zeki; Atalay, Yusuf (ELSEVIER SCIENCE SA, 2008)

A vicinal dioxime ligand with two 2-benzimidazolylmethyl groups, namely S,S'-bis(2-benzimidazolylmethyl) dithioglyoxine (H2L) and its axially pyridine and 2,6-dimethyl pyridine bonded Co(III) complexes were prepared according ...
Experimental and theoretical study of 4-cyanobenzaldehyde isonicotinoyl-hydrazone monohydrate

Atalay, Yusuf (ELSEVIER SCIENCE BV, 2010)

The molecular geometry, vibrational frequencies, gauge-including atomic orbital (CIAO) H-1 and C-13 chemical shift values of 4-cyanobenzaldehyde isonicotinoyl-hydrazone monohydrate in the ground state have been calculated ...