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Browsing by Author "Avcı, Davut"

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1-Pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

A novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3-(n)buthylbenzimidazolesilver(I)bromide, was prepared and fully characterized by single crystal X-ray structure determination. FT-IR, NMR and UV-vis spectroscopies ...
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 cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations

Sumeyye Alturk; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf; Onur Sahin (PERGAMON-ELSEVIER SCIENCE LTD, 2016)

A cobalt(II) complex of 6-methylpicolinic acid, [Co(6-Mepic)(2)(H2O)(2)]center dot 2H(2)O, was prepared and fully determined by single crystal X-ray crystal structure analysis as well as FT-IR, FT-Raman. UV-vis spectra ...
A heterocyclic compound 5-acetyl-2,4-dimethylthiazole, spectroscopic, natural bond orbital, nonlinear optical and molecular docking studies

Avcı, Davut; B. Dede; S. Bahceli; D. Varkal (SOC MEXICANA FISICA, 2019)

In this work, the 5-acetyl-2,4-dimethylthiazole (C7H9NSO) molecule was studied by using the experimental UV-vis (in three different solvents) and FT-IR spectral results, and theoretically using DFT calculation method. The ...
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 Cu(II) Complex of Picolinate and 1,10-Phenanthroline: Preparation, Crystal Structure Determination, Spectroscopic Characterization and Nonlinear Optical Studies

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2017)

A newly synthesized copper (II) complex of picolinic acid (also known as 2-pyridinecarboxylic acid) and 1,10-phenanthroline, [Cu(pic)(2)(phen)]center dot H2O, has been prepared, and its crystal structure has been fully ...
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 theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil (PERGAMON-ELSEVIER SCIENCE LTD, 2007)

The molecular geometry and vibrational frequencies of 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole (C16H12N2S2) in the ground state has been calculated using the Hartree-Fock (HF) and density functional ...
A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (DE GRUYTER OPEN LTD, 2015)

Quantum chemical calculations have been performed to study the molecular geometry, H-1 and C-13 NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2- ...
A THEORETICAL STUDY ON A CHIRAL COORDINATION OF SILVER(I) WITH SACCHARINATE AND PYRIDINE [Ag(sac)(py)]

Avcı, Davut; Atalay, Yusuf; Çelik, Tülay (SPRINGER HEIDELBERG, 2010)

The molecular geometry, the normal mode frequencies, and corresponding vibrational assignments of chiral coordination monomer silver(I) with saccharinate and pyridine [Ag(sac)(py)] in the ground state were performed by HF ...
A THEORETICAL STUDY ON A CHIRAL COORDINATION OF SILVER(I) WITH SACCHARINATE AND PYRIDINE [Ag(sac)(py)]

Avcı, Davut; Atalay, Yusuf; Çelik, Tülay (SPRINGER HEIDELBERG, 2010)

The molecular geometry, the normal mode frequencies, and corresponding vibrational assignments of chiral coordination monomer silver(I) with saccharinate and pyridine [Ag(sac)(py)] in the ground state were performed by HF ...
A Theoretical Study on N '-[(Z)-(4-Methylphenyl)Methylidene]-4-Nitrobenzohydrazide (NMPMN)

Muhammet Okur; Nazmiye Albayrak; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2018)

Quantum mechanical calculations of ground state energy, vibration wavenumbers, and electronic absorption wavelengths of N '-[(Z)-(4-methylphenyl)methylidene]-4-nitrobenzohydrazide with C15H13N3O3 empirical formula was ...
A theoretical study on structural, spectroscopic, electronic and electric properties of 4-chloro 4-nitrostilbene

Tamer, Ömer; Avcı, Davut; C. Arioglu; A. Basoslu; Atalay, Yusuf (INDIAN ASSOC CULTIVATION SCIENCE, 2015)

Organic crystals based on the donor and acceptor conjugated system display excellent nonlinear optical properties. In this study, nonlinear optical single crystal 4-chloro 4-nitrostilbene has been modeled on the basis of ...
A Theoretical Study on Structural, Spectroscopic, Electronic and Nonlinear Optical Properties of 1-[(E)-{[4-(Morpholin-4-Yl)Phenyl]Imino}Methyl]Naphthalen-2-Ol

Hacer Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf; Erdogan Tarcan (SPRINGER, 2016)

Density functional theory calculations on ground state molecular geometry, stable conformers, and vibrational wavenumbers for 1-[(E)-{[4-(morpholin-4-yl)phenyl]imino}methyl]naphthalen-2-ol (MPIMN) molecule were performed ...
Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (SPRINGER, 2008)

The calculation of optimized molecular structure and molecular hyperpolarizability of four new acridine-benzothiazolylamine chromophores (1-4) [2-nitro-6-(piperid-1-yl) acridine (1), 6-(benzothiazol-2-yl-amino)-2-nitro-acridine ...
Ab initio HF and DFT calculations on an organic non-linear optical material

Avcı, Davut; Başoğlu, Adil; Atalay, Yusuf (SPRINGER/PLENUM PUBLISHERS, 2010)

The molecular geometric optimization, vibrational frequencies, and gauge-including atomic orbital (GIAO) (1)H and (13)C chemical shift values of 3-[(1E)-N-ethylethanimidoyl]-4-hydroxy-6-methyl-2H-pyran-2-one have been ...
An experimental and theoretical study on the novel (Z)-1-((naphthalen-2-ylamino)methylene)naphthalen-2(1H)-one crystal

Tamer, Ömer; Necmi Dege; Güneş Demirtaş; Avcı, Davut; Atalay, Yusuf; Mustafa Macit; Ayşen Alaman Ağar (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

A novel compound has been synthesized, and its structure has been characterized by IR, UV-vis, NMR and X-ray single-crystal determination techniques. The title compound crystallizes in the orthorhombic space group P2(1)2(1)2(1) ...
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 ...