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Toplam kayıt 134, listelenen: 1-10
Crystal structure and DFT computational studies of (E)-2,4-di-tert-butyl-6-{[3-(trifluoromethyl)benzyl]-iminomethyl}phenol
(Int Union Crystallography, 2020)
The title compound, C23H28F3NO, is an ortho-hydroxy Schiff base compound, which adopts the enol-imine tautomeric form in the solid state. The molecular structure is not planar and the dihedral angle between the planes of ...
The Crystallographic, Spectroscopic and Theoretical Studies on (E)-2-[((4-fluorophenyl)imino)methyl]-4-nitrophenol and (E)-2-[((3-fluorophenyl)imino)methyl]-4-nitrophenol Compounds
(Jihad Daneshgahi, 2018)
In this study, two new salicylideneaniline derivative compounds which are an isomer of each other have been synthesized and characterized by X-Ray Diffraction (XRD) technique, IR spectroscopy, and theoretical method. While ...
Synthesis, molecular structure, hirshfeld surface analysis, spectroscopic and computational studies (DFT) of 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(2-(tert-butyl)-4-methylphenol)
(Turkish Chemical Society, 2019)
Schiff bases have been used in biological processes and as chelating agents for several decades. In this work, a Schiff base compound was obtained with the condensation of o-phenylenediamine and an aromatic aldehyde. The ...
Crystal Structure, Spectral Characterization, Molecular Modeling Studies and Structural Effects of the Proton Transfer Process For (E)-5-Methoxy-2-[(3,4-Dimethylphenylimino)Methyl]Phenol
(Soc Chemists Technologists Madeconia, 2017)
The main purpose of this study is to characterize a new organic material, (E)-5-methoxy-2-[(3,4-dimethylphenylimino) methyl] phenol, which was synthesized and grown as a single crystal. The molecular structure and spectroscopic ...
Synthesis, Molecular Structure and Spectroscopic and Computational Studies on 4-(2-(2-(2-Formylphenoxy)Ethoxy)Ethoxy)Phthalonitrile As A Functionalized Phthalonitrile
(Soc Chemists Technologists Madeconia, 2019)
This work presents the synthesis and characterization of a novel compound, 4-(2-(2-(2-formylphenoxy)ethoxy)ethoxylphthalonitrile as the aldehyde functional group substituted as a phthalonitrile derivative. The spectroscopic ...
Dependence of Geometric and Spectroscopic Properties of Double-walled Boron Nitride Nanotubes on Interwall Distance
(Sage Publications Ltd, 2014)
We have used density functional theory (DFT) and time dependent (TD)-DFT to systematically investigate the dependency of the geometric and vibro-electronic properties of zigzag and armchair-type double-walled boron nitride ...
Experimental and ab initio Computational Studies on Dimethyl-(4-{4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine
(Wiley-V C H Verlag Gmbh, 2010)
A new hydrazone derivative compound has been synthesized and characterized by IR, H-1-NMR, C-13-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound ...
1,2,4-triazole derivatives with morpholine; DFT study and antileishmanial activity
(Canadian Science Publishing, Nrc Research Press, 2018)
1,2,4-triazole derivatives with morpholine; 4-((3-methylthiophene-2-yl) methylenamino)-1-((4-(3-methylthiophene-2-yl) methylene amino)-1-(morpholinomethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazole-3-yl) methyl)-3-(thiophen ...
Theoretical investigation of thiol-ene click reactions: A DFT perspective
(Pergamon-Elsevier Science Ltd, 2019)
In this study, a detailed quantum chemical investigation of the contribution of phenyl thiol derivatives in thiolene reaction mechanism has been carried out for the first time. DFT calculations have been used to investigate ...
Experimental and Computational Approaches to the Molecular Structure of 3-(2-Mercaptopyridine)phthalonitrile
(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 ...