TWO SUPRAMOLECULAR COMPLEXES OF GALLIUM(III) WITH DIFFERENT ADDUCT ION PAIRS CONTAINING PYRIDINE–2,6–DICARBOXYLIC ACID: SYNTHESES, CHARACTERIZATION, CRYSTAL STRUCTURES AND COMPUTATIONAL STUDY
J. Soleimannejad1, S. Sheshmani2, M. Solimannejad3, E. Nazarnia4, F. Hosseinabadi4
1University of Tehran, Tehran, Iran
janet_soleimannejad@khayam.ut.ac.ir
2Islamic Azad University, Shahr-e Rey Branch, Tehran, Iran
3Arak University, Arak, Iran
4University of Ilam, Ilam, Iran
Ключевые слова: gallium(III), pyridine-2,6-dicarboxylic acid, 2,9-dimethyl-1,10-phenanthroline, 4,4'-bipyridine, X-ray structure determination, DFT, supramolecular chemistry
Страницы: 364-375
Подраздел: СУПРАМОЛЕКУЛЯРНЫЕ И НАНОРАЗМЕРНЫЕ СИСТЕМЫ
Аннотация
Two complexes of gallium(III) with adduct ion pair compounds containing pyridine-2,6-dicarboxylic acid and two different Lewis bases are synthesized. The chemical formulae are (dmpH)[Ga(pydc)2]×2H2O, (1) and (bpyH2)1/2(pydcH2)1/2[Ga(pydc)2]×4H2O, (2) where pydc, dmp, and bpy are pyridine-2,6-dicarboxylate, 2,9-dimethyl-1,10-phenanthroline, and 4,4'-bipyridine respectively. The two crystal structures illustrate that the GaIII ion is six-coordinated by two pyridine-2,6-dicarboxylates. Hydrogen bonds as well as other noncovalent interactions such as ion-pairing, C–O⋯π, C–H⋯π, and π⋯π stacking play an important role in the formation of supramolecular systems. Particular attention is given to the molecular geometries and NMR properties of the complexes from the computational point of view. The electronic properties of the complexes are analysed using the parameters derived from the atoms in molecules (AIM) and natural bond orbital (NBO) methodologies at the B3LYP/6-311++G(2d,2p) computational level.
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