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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 ...
Synthesis, crystal structure and conformational analysis of (E)-5-methoxy2-((4-methoxyphenylimino)methyl)phenol
(2010)
The title compound, (E)-5-memoxy-2-((4-memoxyphenylimino)methyl)phenol (C15H15NO3), crystallizes in monoclinic, space group P21/c with a = 9.4361(6), b = 10.6212(5), c = 12.9338(9) Å, ? = 93.064(5)°, V= 1294.41(14) Å3, Z ...
Experimental and Semi-Empirical and DFT Calculational Studies on (E)-2-[(2,4-Dichlorophenylimino) methyl]-p-cresol
(Springer/Plenum Publishers, 2010)
The molecular and crystal structure of the title compound, C14H11Cl2NO, has been determined by X-ray single crystal diffraction technique The compound crystallizes in the orthorhombic, space group Pbca with unit cell ...
Synthesis, Crystal Structure and Conformational Analysis of (E)-5-Methoxy-2-((4-methoxyphenylimino)methyl)phenol
(Chinese Journal Structural Chemistry, 2010)
The title compound, (E)-5-methoxy-2-((4-methoxyphenylimino)methyl)phenol (C(15)H(15)NO(3)), crystallizes in monoclinic, space group P2(1)/(c) with a = 9.4361(6), b = 10.6212(5), c = 12.9338(9) angstrom,beta = 93.064(5)degrees, ...
Experimental and computational studies on zwitterionic (E)-2-(1-(2-(4-methylphenylsulfonamido)ethyliminio)ethyl) phenolate
(Springer/Plenum Publishers, 2010)
The Schiff base compound (E)-2-(1-(2-(4-methylphenylsulfonamido)ethyliminio)ethyl) phenolate has been synthesised and characterized by IR, UV-Vis, and X-ray single-crystal determination. Ab initio calculations have been ...
An experimental and theoretical approach to the molecular structure of 2-{4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl}isoindoline-1,3-dione
(Springer, 2010)
The title compound, 2-{4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl}isoindoline-1,3-dione (C24H22N2O2S), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The ...
(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl]benzene-1,2-diol: X-ray and DFT calculated structures
(Scientific Technical Research Council Turkey-Tubitak, 2010)
The crystal structure of (E)-3-[(3-(Trifluoromethyl)phenylimino)-methyl]benzene-1,2-diol was determined using X-ray diffraction and the molecular structure was investigated with density functional theory (DFT). The X-ray ...
Molecular structure and vibrational and chemical shift assignments of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one: A combined experimental and theoretical analysis
(Elsevier, 2010)
The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) H-1 and C-13 chemical shift values of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one in the ground state have been ...
Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations
(Pergamon-Elsevier Science Ltd, 2010)
The title molecule, 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (C11H11N3OS), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes ...
Electronic structure modeling of dinuclear copper(II)-methacrylic acid complex by density functional theory
(Springer, 2010)
A dinuclear centrosymmetric copper(II) complex with the formula [Cu(2)(mu-maa)(4)(maaH)(2)] has been synthesized and experimentally characterized by IR, electronic spectroscopy, and X-ray single-crystal diffractometry. ...
