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Toplam kayıt 10, listelenen: 1-10
Molecular structure, vibrational spectra and DFT computational studies of melaminium N-acetylglycinate dihydrate
(ELSEVIER SCIENCE BV, 2016)
Melaminium N-acetylglycinate dihydrate, an organic material has been synthesized and characterized by X-ray diffraction, FT-IR, and FT-Raman spectroscopies for the protiated and deuteriated crystals. The title complex ...
Combined experimental-theoretical characterization of chelidamate nickel complex with 4-methylpyrimidine
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)
A new chelidamate complex of nickel(II) ion, [Ni(chel)(H2O)(2)(mpd)]center dot 2H(2)O [chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, mpd: 4-methylpyrimidine] was synthesized and characterized by single-crystal ...
A combined experimental (XRD, FT-IR, and UV-Vis) and DFT computational studies on (E)-N-[4-bromo-2-(trifluromethoxy) phenyl]-1-(5-nitrothiophen-2-yl) methanimine
(TAYLOR & FRANCIS LTD, 2016)
(E)-N-[4-bromo-2-(trifluromethoxy)phenyl]-1-(5-nitrothiophen-2-yl)methanimine, an organic Schiff base compound has been synthesised and characterised by FT-IR, UV-Vis, and X-ray single-crystal determination. The molecular ...
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
(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 ...
Experimental and computational study of the structure and spectroscopic properties of 1 ',3 '-Dihydrospiro[cyclohexane-1,2 '-[2H] imidazo[4,5-b]pyridine]
(ELSEVIER SCIENCE BV, 2016)
The optimized molecular geometry and vibrational frequencies of 1',3'-Dihydrospiro[cyclohexane-1,2'-[2H]imidazo[4,5-b]pyridine] were calculated using Hartree Fock (HF) and Density Functional Theory (DFT) methods. The ...
Experimental (XRD, IR and NMR) and theoretical investigations on 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
(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 ...
Synthesis, crystal structure, spectral analysis and DFT computational studies on a novel isoindoline derivative
(ELSEVIER SCIENCE BV, 2016)
The isoindoline compound, 2-(3-chloro-4-(4-chloroPhenoxy)phenyflisoindoline-1,3-dione, has been synthesized and characterized by FT-IR, UV-Vis and X-ray single-crystal determination. The compound crystallizes in the ...
Kinetics of CO2 capture by carbon dioxide binding organic liquids: Experimental and molecular modelling studies
(ELSEVIER SCI LTD, 2016)
In the scope of this work, new carbon dioxide binding organic liquids (CO(2)BOLs) were developed and kinetic parameters in terms of pseudo first-order rate constants for homogenous reaction between CO2 and CO(2)BOLs in ...
Experimental and computational studies of 4-(Trifluoromethyl)pyridine-2-carboxylic acid
(ELSEVIER SCIENCE BV, 2016)
The vibrational spectrum of 4-(Trifluoromethyl)pyridine-2-carboxylic acid was recorded using Fourier transform infrared spectrometer in the range 4000-400 cm(-1). The optimized geometric structure of 4-(Trifluoromethyl)p ...
Experimental and theoretical investigation of the reaction between CO2 and carbon dioxide binding organic liquids
(SCIENTIFIC TECHNICAL RESEARCH COUNCIL TURKEY-TUBITAK, 2016)
The reaction kinetics of CO2 absorption into new carbon dioxide binding organic liquids (CO(2)BOLs) was comprehensively studied to evaluate their potential for CO2 removal. A stopped-flow apparatus with conductivity detection ...