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Toplam kayıt 9, listelenen: 1-9
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 ...
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 ...
FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal
(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 ...
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 ...
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 ...
Two new chelidamate complexes with the 4-methoxypyridine: A combined theoretical and experimental study
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)
Two new mixed chelidamate complexes, [M(chel)(mhpOCH(3))center dot 2H(2)O]center dot 2H(2)O [M = Ni(II) (1); Co(II) (2); chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate; mhp: 4-methoxypyridine], were prepared and ...
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 ...
Synthesis, spectroscopic investigation and biological activities of copper(II) complex of 2-(2,4-difluorophenyl)pyridine: A combined theoretical and experimental study
(ELSEVIER SCIENCE BV, 2019)
This paper reports the synthesis, crystal structure determination and spectroscopic characterization of a new copper (II) complex, [CuCl2(dfpy)(2)] [dfpy: 2-(2,4-difluorophenyl)pyridine]. The Cu(II) complex crystallizes ...
Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl)methyl N,N-dimethylcarbamodithioate-1ex
(DE GRUYTER POLAND SP ZOO, 2017)
Hartree-Fock and Density Functional Theory (B3LYP, B3PW91) calculations for the ground state of (3-Oxo-3H-benzo[f]chromen-1-yl) methyl N,N-dimethylcarbamodithioate have been presented and the calculated structural parameters ...