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Browsing Fizik / Physics by Author "Atalay, Yusuf"

Now showing items 21-40 of 115

An infrared spectroscopic study on a divalent metal salt of p-aminobenzoic acid [ABA(Mg)] tetracyanonickelate

Atalay, Yusuf; Okur, İbrahim; Demir, Zafer (MARCEL DEKKER INC, 2002)

Infrared spectra of MLNi (CN)(4) [M=Mn, Fe, Co, Ni, Zn or Cd and L= Divalent metal of p-Aminobenzoic Acid or ABA (Mg)] are reported. Their structure consists of polymeric layers of [M-Ni(CN)(4)](a) with the divalent metal ...
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 ...
Calculated on H-1 and C-13 NMR Chemical Shifts of 2,4-Difluorobenzaldehyde Isonicotinoylhydrazone and 2,3-Dichlorobenzaldehyde Isonicotinoylhydrazone with GIAO, IGAIM, and CSGT Models

Avcı, Davut; Atalay, Yusuf; Cömert, Hüseyin (WILEY-HINDAWI, 2009)

The H-1 and C-13 NMR chemical shifts of the 2,4-difluorobenzaldehyde isonicotinoylhydrazone (I) and 2,3-dichlorobenzaidehyde isonicotinoylhydrazone (II) were determined with the help of full spectral analysis. The geometry ...
Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2014)

The optimized molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shifts of 4 -methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate (MBST) were calculated using ...
Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2014)

The optimized molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shifts of 4 -methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate (MBST) were calculated using ...
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)
Conformational, spectroscopic and nonlinear optical investigations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one: a DFT study

S. Alturk; N. Boukabcha; N. Benhalima; Tamer, Ömer; A. Chouaih; Avcı, Davut; Atalay, Yusuf; F. Hamzaoui (INDIAN ASSOC CULTIVATION SCIENCE, 2017)

The density functional theory calculations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one (CPCPP) are performed by using B3LYP and HSEh1PBE levels. These methods along with 6-311++G(d,p) basis set have been used ...
Conformational, spectroscopic and nonlinear optical properties of biologically active N,N-dimethyltryptamine molecule: A theoretical study

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

The effective psychoactive properties of N,N-dimethyltryptamine (DMT) known as the near-death molecule have encouraged the imagination of many research disciplines for several decades. Although there is no theoretical ...
Copper(II) complex with 6-methylpyridine-2-carboxyclic acid: Experimental and computational study on the XRD, FT-IR and UV-Vis spectra, refractive index, band gap and NLO parameters

Sumeyye Alturk; Avcı, Davut; Başoğlu, Adil; Tamer, Ömer; Atalay, Yusuf; Necmi Dege (PERGAMON-ELSEVIER SCIENCE LTD, 2018)

Crystal structure of the synthesized copper(II) complex with 6-methylpyridine-2-carboxylic acid, [Cu(6-Mepic)(2)center dot H2O], H2O, was determined by XRD, FT-IR and UV-Vis spectroscopic techniques. Furthermore, the ...
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 and Hirshfeld surface analysis of (E)-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2H)-one

Cemile Baydere; Merve Tasci; Necmi Dege; Mustafa Arslan; Atalay, Yusuf; Irina A. Golenya (INT UNION CRYSTALLOGRAPHY, 2019)

A novel chalcone, C20H20O, derived from benzylidenetetralone, was synthesized via Claissen-Schmidt condensation between tetralone and 2,4,6-trimethyl-benzaldehyde. In the crystal, molecules are linked by C-H center dot ...
Crystal structure and spectroscopic characterization of (E)-2-(((4-bromo-2-(trifluoromethoxy)phenyl)imino)methyl)-4-nitrophenol: A combined experimental and computational study

Tamer, Ömer; Necmi Dege; Gunes Demirtas; Avcı, Davut; Atalay, Yusuf; Mustafa Macit (ELSEVIER SCIENCE BV, 2014)

A novel compound crystallizes in the triclinic space group P-1 with a = 7.674(4) angstrom, b = 12.584(6) angstrom, c = 15.921(6) angstrom, alpha = 89.62(4)degrees, beta = 84.34(4)degrees, gamma = 73.77(4)degrees and Z=4. ...
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 ...
Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate

Avcı, Davut; Başoğlu, Adil; Atalay, Yusuf (WALTER DE GRUYTER GMBH, 2008)

The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock ...
Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material

H. Pir Gumus; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (INDIAN ASSOC CULTIVATION SCIENCE, 2016)

Quantum chemical calculations of the ground state energy, the highest and lowest energy conformers and vibrational wavenumbers of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one have been performed by using Gaussian ...
Determination and analysis of the dispersive optical constants of the 5,5',6,6'-tetraphenyl-2,2'-bi([1,3]dithiolo[4,5-b][1,4]dithiinylidene)-DDQ complex thin film

Atalay, Yusuf; Başoğlu, Adil; Avcı, Davut; Arslan, Mustafa (ELSEVIER SCIENCE BV, 2008)

The synthesis and optical properties of the 5,5',6,6'-tetraphenyl-2,2'-bi([1,3]dithiolo [4,5-b] [1,4]dithiinylidene)-2,3-dichloro-5, 6-dicyano-p-benzoquinone (DDQ) complex thin film were investigated by the optical ...