Ara
Toplam kayıt 42, listelenen: 21-30
Molecular and crystal structure of 2-{(E)-[(4-Methylphenyl)imino]methyl}-4-nitrophenol: A redetermination
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2016)
The crystal structure of the title compound, C14H12N2O3, was recently determined as a mixture of its neutral (OH containing) and zwitterionic (NH containing) forms, in a 0.60 (4): 0.40 (4) ratio using the X-ray determination. ...
Crystal structure of (E)-3-fluoro-N-((5-nitrothiophen-2-yl)methylene)aniline
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2016)
The structure of the title compound C11H7FN2O2S was characterized by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2(1)/n with Z = 12, i.e. with three molecules in asymmetric ...
Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-6-methylphenol
(TAYLOR & FRANCIS LTD, 2014)
Density functional calculations of the structure, vibrational spectra, molecular electrostatic potential and thermodynamic functions have been performed at the B3LYP/6-311 ++ G(d,p) level of theory for the Schiff base ...
Crystal structure, spectroscopic investigations and density functional studies of 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
The triazol compound 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate (I) has been synthesized and characterized by H-1 NMR, C-13 NMR. IR, and X-ray single-crystal determination. The molecular geometry, ...
DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRIDYL)AMINOMETHYLIDENE]-2(1H)-NAPHTALENONE
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2012)
Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the ...
Density functional computational studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-3,5-dimethoxyphenol
(WILEY-BLACKWELL, 2012)
Density functional calculations of the structure, molecular electrostatic potential, and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound of 2-[(2,4-dimethylphenyl)imin ...
DFT computational modeling studies on 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one
(ELSEVIER SCIENCE BV, 2011)
Density functional calculations of the structure, atomic charges, molecular electrostatic potential and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound 4-(2,3-Dihydrox ...
2-Ethyl-N-[(5-nitrothiophen-2-yl)methylidene]aniline
(WILEY-BLACKWELL, 2011)
In the title compound, C13H12N2O2S, the dihedral angle between the benzene and thiophene rings is 36.72 (8)degrees. An intermolecular C-H center dot center dot center dot pi interaction contributes to the stability of the ...
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 ...
(2-Hydroxyethyl)triphenylphosphonium chloride
(WILEY-BLACKWELL, 2011)
In the crystal structure of the title compound, C20H20OP+center dot Cl-, the cations and anions are linked by intermolecular CH center dot center dot center dot Cl and O-H center dot center dot center dot Cl hydrogen bonds ...