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Toplam kayıt 23, listelenen: 1-10
Spectroscopic, optical, DNA, antimicrobial and density functional theory studies of 5-Bromo-2-(trifluoromethyl)pyridine
(ELSEVIER GMBH, URBAN & FISCHER VERLAG, 2017)
The spectroscopic characterization of 5-Bromo-2-(trifluoromethyl)pyridine was performed by the applying of Fourier Transform-Infrared (FT-IR) and H-1 and C-13 Nuclear Magnetic Resonance (NMR) spectroscopies. The optimized ...
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 and chemical shift assignments of 3 '-chloro-4-dimethylamino azobenzene by DFT calculations
(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, spectroscopic and quantum chemical studies on 2'-chloro-4-dimethlamino azobenzene
(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 ...
Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N '-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline
(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 ...
Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)
4-(4-Methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole (3) was synthesized from the reaction of ethyl N'-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl)ethanamine (2). The structure of the title compound 3 has been ...
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 ...
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 ...
Computational studies on structure and spectroscopic properties of 4-(Boc-amino) pyridine
(ELSEVIER SCIENCE BV, 2015)
The molecular modeling of 4-(Boc-amino) pyridine was carried out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The vibrational frequencies of the title molecule in the ground state were ...
Molecular structure, spectroscopic and DFT computational studies on 4,5-bis(tert-butylsulfanyl)phthalonitrile
(ELSEVIER SCIENCE BV, 2015)
The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of 4,5-bis(tert-butylsulfanyl)phthalonitrile in the ground state were calculated using the ...