Ara
Toplam kayıt 43, listelenen: 11-20
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 ...
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 ...
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 ...
Identification of structural and spectral properties of synthesized 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-1-phenylformazans: A combined experimental and DFT study
(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 ...
A cooperative computational and experimental investigation on electrochemical behavior of metoprolol and its voltammetric determination
(CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2013)
The electrochemical behavior of metoprolol (MTP) was studied via experimental and computational approaches. Theoretical calculations were performed at the B3LYP/6-31+ G(d)//AM1 level whereas experimental studies were carried ...
Experimental and Theoretical Study on the Electrochemical Behavior of Zofenopril and its Voltammetric Determination
(BENTHAM SCIENCE PUBL LTD, 2012)
Electrochemical behavior of zofenopril (ZOF) was studied via experimental electrochemical methods and theoretical calculations performed at B3LYP/6-31+G(d)//AM1 level. Optimum conditions for quantitative determination were ...
Combined experimental and theoretical approaches to the molecular structure of 4-(1-formylnaphthalen-2-yloxy)phthalonitrile
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
The novel compound 4-(1-formylnaphthalen-2-yloxy)phthalonitrile, C19H10N2O2, has been synthesized and characterized by IR, UV-vis, NMR and X-ray single-crystal determination. The title compound, is built up from two planar ...