Browsing Fen-Edebiyat Fakültesi by Author "Avcı, Davut"

Now showing items 61-80 of 115

Optimized geometry, spectroscopic characterization and nonlinear optical properties of carbazole picrate: a density functional theory study

C. Arioglu; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (INDIAN ASSOC CULTIVATION SCIENCE, 2018)

The molecular modeling of carbazole picrate (CP) was carried out by using B3LYP and HSEH1PBE levels of density functional theory and 6-311++G(d,p) basis set by means of Gaussian 09 revision D.01 program. These methods have ...
Optimized geometry, vibration (IR and Raman) spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

Tamer, Ömer; Ahmet Sefa Atalay; Avcı, Davut; Atalay, Yusuf; Erdogan Tarcan; Mariusz K. Marchewka (DE GRUYTER OPEN LTD, 2016)

The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT). The IR and Raman spectra were simulated and the assignments of vibrational ...
Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine

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

The optimized geometry, H-1 and C-13 NMR chemical shifts, conformational and natural bond orbital (NBO) analyses, thermodynamic parameters, molecular surfaces, Mulliken, NBO and APT charges for 5-(2-Chloroethyl)-2,4-dich ...
Quantum chemical characterization of N-(2-hydroxybenzylidene) acetohydrazide (HBAH): A detailed vibrational and NLO analysis

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

The molecular modeling of N-(2-hydroxybenzylidene)acetohydrazide (HBAH) was carried out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The molecular structure of HBAH was solved by means of ...
Quantum chemical computational studies on bis-thiourea zinc acetate

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SCIENDO, 2013)

In this study, quantum chemical calculations of vibrational spectra, Raman spectra, electronic properties (total energy, dipole moment, electronegativity, chemical hardness and softness), Mulliken atomic charges and ...
Quantum chemical computational studies on bisthiourea zinc chloride

Avcı, Davut; Atalay, Yusuf (INDIAN ASSOC CULTIVATION SCIENCE, 2012)

The molecular geometry and vibrational frequencies of bisthiourea zinc chloride (BTZC) in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (B3LYP) with chosen basis sets. The ...
Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis

Avcı, Davut (PERGAMON-ELSEVIER SCIENCE LTD, 2011)

The static and frequency dependent average polarizability (<alpha >). first- and second-hyperpolarizabilities (<beta > and <gamma >) and highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) ...
Solvatochromic effect on UV-vis absorption and fluorescence emission spectra, second- and third-order nonlinear optical properties of dicyanovinyl-substituted thienylpyrroles: DFT and TDDFT study

Avcı, Davut; Tamer, Ömer; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2016)

The nonlinear optical properties of dicyanovinyl-thienylpyrroles 1-6 compounds were investigated by the determining of the first-order molecular static hyperpolarizability (beta) and the second-order molecular static ...
Solvent effect in implicit/explicit model on FT-IR, H-1, C-13 and F-19 NMR, UV-vis and fluorescence spectra, linear, second- and third-nonlinear optical parameters of 2-(trifluoromethyl)benzoic acid: Experimental and computational study

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

FT-IR, H-1, C-13 and F-19 NMR, UV-vis and fluorescence spectra for 2-(trifluoromethyl)benzoic acid (2 TFMBA) were recorded. DFT//B3LYP/6-31++G(d,p) calculations were used to determine the optimized molecular geometry, ...
Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene-Sulfonamide: a Density Functional Theory Study

Nadia Benhalima; Nourdine Boukabcha; Tamer, Ömer; Abdelkader Chouaih; Avcı, Davut; Atalay, Yusuf; Fodil Hamzaoui (SPRINGER, 2016)

Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vibrational wavenumbers, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies, ...
Spectroscopic (FT-IR,H-1 and C-13 NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO)

K. Toubal; N. Boukabcha; Tamer, Ömer; N. Benhalima; S. Alturk; Avcı, Davut; A. Chouaih; Atalay, Yusuf; A. Djafri; F. Hamzaoui (ELSEVIER SCIENCE BV, 2017)

In this work, the vibrational spectral analysis is carried out by using FTIR spectroscopy in the range 4000 -400 cm(-1) (2)-5-(4-nitrobenzyliden)-3-N(2-ethoxypheny1)-2-thioxo-thiazolidin-4-one (ARNO) molecule. Theoretical ...
Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule

Avcı, Davut; Bulent Dede; Semiha Bahceli; Dondu Varkal (ELSEVIER SCIENCE BV, 2017)

In this study, the 2-ethoxythiazole molecule (C5H7NSO) which is a member of the five-membered heterocyles with one nitrogen atom group has been investigated by using the experimental UV-vis (in three different solvents) ...
SPECTROSCOPIC STUDY, NLO PROPERTIES AND HOMO-LUMO ANALYSIS ON DIFFERENT DONOR AND ACCEPTOR SUBSTITUENTS OF THIAZOLYLAZOPYRIMIDINE CHROMOPHORES

Tamer, Ömer; Atalay, Yusuf; Avcı, Davut (WORLD SCIENTIFIC PUBL CO PTE LTD, 2013)

The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values of thiazolylazopyrimidine chromophores have been investigated by using density ...
Structural and Spectroscopic Characterization of 1-(5-Brornothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one: An Analysis of Electronic and NLO Properties

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (POLISH ACAD SCIENCES INST PHYSICS, 2014)

The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one with C13H8BrNO3S empirical formula was simulated using B3LYP and CAM-B3LYP levels of density functional theory. After BTNP was optimized ...
Structural, spectroscopic, nonlinear optical and electronic properties of calcium N-phthaloylglycinate: A combined experimental and theoretical study

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (ELSEVIER SCIENCE BV, 2016)

A calcium complex of N-phthaloylglycine (CaNPG) has been synthesized, and its crystal structure has been characterized by X-ray diffraction method. The FT-IR and fluorescence spectra for CaNPG have been recorded. ...
Structure-property relationship of 3-(N-phthalimidomethyl)-4-amino-1,2,4-triazole-5-thione: A structural, spectroscopic and DFT study

Tamer, Ömer; Moazzam H. Bhatti; Uzma Yunus; Muhammad Nadeem; Avcı, Davut; Atalay, Yusuf; Azra Yaqub; Rumana Quershi (ELSEVIER, 2017)

The title molecule, 3-(N-phthalimidomethyl)-4-amino-1,2,4-triazole-5-thione (C11H9N5O2S), was synthesized by the fusion of N-Phthaloylglycine and thiocarbohydrazide at 145 degrees C. In this study, we have investigated the ...
Study on the 4-ethoxy-2-methyl-5-(4-morpholinyl)-3(2H)pyridazinone using FT-IR, H-1 and C-13 NMR, UV-vis spectroscopy, and DFT/HSEH1PBE method

Bulent Dede; Avcı, Davut; Semiha Bahceli (CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2018)

In this work, the 4-ethoxy-2-methyl-5-(4-morpholinyl)-3(2H)-pyridazinone (or emarfazone, C11H17N3O3) compound, which has many biological functions, has been investigated using FT-IR, H-1 and C-13 NMR (in CDCl3 solvent), ...
Synthesis, antioxidant activity and SAR study of novel spiro-isatin-based Schiff bases

Fatih Sonmez; Zuhal Gunesli; Belma Zengin Kurt; Isil Gazioglu; Avcı, Davut; Mustafa Kucukislamoglu (SPRINGER, 2019)

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Synthesis, antioxidant activity and SAR study of novel spiro-isatin-based Schiff bases

Sönmez, Fatih; Zuhal Gunesli; Belma Zengin Kurt; Isil Gazioglu; Avcı, Davut; Küçükislamoğlu, Mustafa (SPRINGER, 2019)

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Synthesis, crystal structure, photophysical properties, density functional theory calculations and molecular docking studies on Cd(II) complex of 4,4 '-dimethyl-2,2 '-dipyridyl

Tamer, Ömer; Avcı, Davut; Necmi Dege; Atalay, Yusuf (ELSEVIER, 2020)

A Cd(II) complex containing 4,4'-dimethyl-2,2'-dipyridyl (dmbpy) and nitrate (NO3-) was synthesized, and its crystal structure was determined by single crystal X-ray diffraction method. A detailed investigation on the ...