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N,Nc-DIPYRIDOXYL(1,2-DIAMINOCYCLOHEXANE) AND ITS Cu(II) COMPLEX
N,Nc-DIPYRIDOXYL(1,2-DIAMINOCYCLOHEXANE) AND ITS Cu(II) COMPLEX: SYNTHESIS, EXPERIMENTAL AND THEORETICAL STUDIES
In this work, the N,Nc-dipyridoxyl(1,2-diaminocyclohexane) [=H2L] Schiff-base ligand and 1its square complex [Cu(L)] are newly synthesized and characterized by IR, mass spectroscopy, H NMR, and elemental analysis. The ful optimization of geometries, the 1H NMR chemical shifts (for the H2L) and their vibrational frequencies are calculated using the density functional theory (DFT) method. The optimized geometry of the ligand is not planar, but each of two pyridine rings and the cyclohexane moiety are in the separate planes. The tetradentate-dianionic L2– ligand occupies the four coordination positions of the square comlex in the N, N, O–, O– manner.
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...
Резюме по документу**
2015. 56, 2
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UDC 541.6:547.13:546.56
N,N-DIPYRIDOXYL(1,2-DIAMINOCYCLOHEXANE) AND ITS Cu(II) COMPLEX:
SYNTHESIS, EXPERIMENTAL AND THEORETICAL STUDIES
S.A. Beyramabadi, A. Morsali, A. Shams
Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
E-mail: beiramabadi6285@mshdiau.ac.ir; beiramabadi@yahoo.com (Beyramabadi)
Received June, 27, 2013
Revised — September, 17, 2013
In this work, the N,N-dipyridoxyl(1,2-diaminocyclohexane) [=H2L] Schiff-base ligand and its
square complex [Cu(L)] are newly synthesized and characterized by IR, mass spectroscopy, 1H
NMR, and elemental analysis. <...> The ful optimization of geometries, the 1H NMR chemical shifts
(for the H2L) and their vibrational frequencies are calculated using the density functional theory
(DFT) method. <...> The optimized geometry of the ligand is not planar, but each of two pyridine
rings and the cyclohexane moiety are in the separate planes. <...> The tetradentate-dianionic
L2– ligand occupies the four coordination positions of the square comlex in the N, N, O–, O–
manner. <...> INTRODUCTION
Due to a variety of applications, including the analytical [ 1 ] and industrial use as catalysts [ 2,
3 ], the Schiff-base ligands and their complexes are of great importance. <...> Manganese dipyridoxyl diphosphate is a contrast agent for the magnetic
resonance imaging of the liver [ 8 ] and a copper(II) complex of pyridoxal is used in the treatment
of diabetic complications [ 9 ]. <...> Coordination of Schiff-base ligands to metal ions improves their biological activities [ 10 ]. <...> In continuation of our studies [15—19 ] and hopping to biological and catalytic applications, we
report here the synthesis and spectroscopic characterization of the H2L Schiff-base of pyridoxal and its
Cu(II) complex, where H2L is N,N-dipyridoxyl(1,2-diaminocyclohexane). <...> The determined structural
parameters of the ligand and its Cu(II) complex, and the assignment of the IR bands and 1H NMR
chemical shifts can be used as databases for the identification of similar compounds.
. 259 – 265
Beyramabadi S.A., Morsali A., Shams A., 2015
260
S.A. BEYRAMABADI, A. MORSALI, A. SHAMS
EXPERIMENTAL
Material and methods. <...> Then, the gas phase optimized geometries
were used to compute theoretical vibrational frequencies of the H2L ligand and its <...>
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