Yazar "Tanak, Hasan" için listeleme
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DFT computational modeling studies on 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one
Tanak, Hasan (ELSEVIER SCIENCE BV, 2011)Density functional calculations of the structure, atomic charges, molecular electrostatic potential and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound 4-(2,3-Dihydrox ... -
DFT quantum chemical studies of (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline
Evecen, Meryem; Tanak, Hasan (SPRINGER HEIDELBERG, 2017)The molecular geometry and electronic properties of the Schiff base compound (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline in the ground state have been investigated using the density functional theory method (B3LYP) with ... -
DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRIDYL)AMINOMETHYLIDENE]-2(1H)-NAPHTALENONE
Toy, Mehmet; Tanak, Hasan (WORLD SCIENTIFIC PUBL CO PTE LTD, 2012)Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the ... -
Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N '-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline
Tanak, Hasan; Agar, Aysen Alaman; Buyukgungor, Orhan (PERGAMON-ELSEVIER SCIENCE LTD, 2014)The Schiff base compound (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline has been synthesized and characterized by IR, UV-Vis, and X-ray diffraction (XRD) methods. The molecular geometry from X-ray experiment in ... -
Experimental (XRD, IR and NMR) and theoretical investigations on 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
Evecen, Meryem; Tanak, Hasan; Tinmaz, Feyza; Dege, Necmi; Ilhan, Ozer Ilhan (ELSEVIER SCIENCE BV, 2016)The pyrazole compound 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (I) has been synthesized and characterized by IR, NMR and X-ray diffraction methods. The compound crystallizes in the monoclinic space ... -
Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile
Tanak, Hasan; Koysal, Yavuz; Isik, Samil; Yaman, Hanifi; Ahsen, Vefa (WILEY-V C H VERLAG GMBH, 2011)The compound 3-(2-Mercaptopyridine)phthalonitrile has been synthesized and characterized by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ... -
Experimental and quantum chemical calculational studies on 2-[(4-propylphenylimino)methyl]-4-nitrophenol
Agar, Aysen Alaman; Tanak, Hasan; Yavuz, Metin (TAYLOR & FRANCIS LTD, 2010)The Schiff base compound 2-[(4-propylphenylimino)methyl]-4-nitrophenol has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the ... -
Experimental and theoretical studies of bis[(E)-1-((3-chloro-4-methylphenylimino)methyl)naphthalen-2-olate-N,O]copper(II)
Toprak, Senol; Tanak, Hasan; Macit, Mustafa; Dege, Necmi; Orbay, Metin (ELSEVIER SCIENCE BV, 2018)A novel Schiff base copper complex, bis[(E)-1-((3-chloro-4-methylphenylimino)methyl) naphthalen-2-olate-N,O]copper(II), has been synthesized and characterized by FT-IR and X-ray diffraction techniques. The compound ... -
Flor içeren Schiff bazı bileşiklerinin yapılarının ve elektronik özelliklerinin deneysel ve kuramsal yöntemlerle incelenmesi
Karataş, Şadiye (Amasya Üniversitesi, 2017)Bu tez çalışmasında, (E)-2-floro-N-((5-nitrotiyofen-2-yl)metilen)anilin (I), (E)-3- floro-N-((5-nitrotiyofen-2-yl)metilen)anilin (II) ve (E)-4- floro-N-((5-nitrotiyofen -2-yl)metilen)anilin (III) Schiff baz bileşikleri ... -
FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal
Tanak, Hasan; Marchewka, Mariusz K. (ELSEVIER SCIENCE BV, 2013)The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular ... -
Identification of structural and spectral properties of synthesized 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-1-phenylformazans: A combined experimental and DFT study
Toy, Mehmet; Tanak, Hasan; Senoz, Hulya (ELSEVIER SCI LTD, 2015)The fomazan compounds 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans (1-3) have been synthesized and characterized by FTIR, UV Vis and H-1 NMR spectroscopic techniques and elemental analysis. Quantum chemical ... -
Investigation of antimicrobial activities, DNA interaction, structural and spectroscopic properties of 2-chloro-6-(trifluoromethyl)pyridine
Evecen, Meryem; Kara, Mehmet; Idil, Onder; Tanak, Hasan (ELSEVIER SCIENCE BV, 2017)2-Chloro-6-(trifluoromethyl)pyridine has been characterized by FT-IR, H-1 and C-13 NMR experiment. FT-IR spectra of the molecule has been recorded in the 4000-400 cm(-1) region. The molecular structural parameters and ... -
Molecular and crystal structure of 2-{(E)-[(4-Methylphenyl)imino]methyl}-4-nitrophenol: A redetermination
Kaynar, Nihal Kan; Tanak, Hasan; Sahin, Songul; Dege, Necmi; Agar, Erbil; Yavuz, Metin (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2016)The crystal structure of the title compound, C14H12N2O3, was recently determined as a mixture of its neutral (OH containing) and zwitterionic (NH containing) forms, in a 0.60 (4): 0.40 (4) ratio using the X-ray determination. ... -
Molecular and Crystal Structure of 2-{(E)-[(5-Chloro-2-methoxyphenyl)imino]methyl}-4-nitrophenol(1)
Kaynar, Nihal Kan; Agar, Erbil; Tanak, Hasan; Sahin, Songul; Buyukgungor, Orhan; Yavuz, Metin (PLEIADES PUBLISHING INC, 2018)The molecular structure of the title compound, C14H11ClN2O4, was determined by single crystal X-ray diffraction. The compound crystallizes in the monoclinic sp. gr. P2(1)/c with Z = 4. The title compound, C14H11ClN2O4, is ... -
Molecular structure and vibrational and chemical shift assignments of 3 '-chloro-4-dimethylamino azobenzene by DFT calculations
Toy, Mehmet; Tanak, Hasan (PERGAMON-ELSEVIER SCIENCE LTD, 2016)In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of azo compound 3'-chloro-4-dimethlamino azobenzene are reported. The ... -
Molecular structure and vibrational assignment of 1-[N-(2-pyridyl) aminomethylidene}-2(1H)-Naphtalenone by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations
Tanak, Hasan; Toy, Mehmet (PERGAMON-ELSEVIER SCIENCE LTD, 2016)The molecular geometry and vibrational frequencies of 1-[N-(2-pyridyl)aminomethylidene)-2(1H)-Naphtalenone lathe ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with ... -
Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study
Tanak, Hasan; Marchewka, Mariusz K.; Drozd, Marek (PERGAMON-ELSEVIER SCIENCE LTD, 2013)The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated ... -
Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-6-methylphenol
Tanak, Hasan (TAYLOR & FRANCIS LTD, 2014)Density functional calculations of the structure, vibrational spectra, molecular electrostatic potential and thermodynamic functions have been performed at the B3LYP/6-311 ++ G(d,p) level of theory for the Schiff base ... -
Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione
Evecen, Meryem; Tanak, Hasan; Duru, Gulcan; Meral, Seher; Agar, Aysen Alaman (Natl Inst Science Communication-Niscair, 2021)2-(4-Ethoxyphenyl)isoindoline-1,3-dione molecule has been characterized by experimental FT-IR and UV-visible spectroscopic methods. Density factional theory calculations of the molecular structure and vibrational spectra ... -
Molecular structure, spectroscopic and quantum chemical studies on 2'-chloro-4-dimethlamino azobenzene
Tanak, Hasan; Toy, Mehmet (ELSEVIER SCIENCE BV, 2014)The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 chemical shift values of 2'-chloro-4-dimethlamino azobenzene in the ground state have been calculated using the density functional ...