DFT studies of structural and some spectral parameters of copper(II) complexes with N,N,N¡ä,N¡å-tetrakis (2-hydroxyethyl/propyl) ethylenediamine and tris(2-hydroxyethyl)amine

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• 作者：Rakesh Kumar ; Sangeeta Obrai ; Joyee Mitra ; Aparna Sharma
• 关键词：DFT ; Copper(II) complexes ; Structural parameters ; Tetrapodal ; Tripodal ligands
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2013
• 出版时间：November, 2013
• 年：2013
• 卷：115
• 期：Complete
• 页码：244-249
• 全文大小：694 K

文摘

The structures and some spectral parameters of three copper(II) complexes; [Cu(THEEN)(H₂O)](PIC)₂ (1), [Cu(THPEN)] (PIC)₂ C₃H₈O (2) and [Cu(TEAH₃)(PIC)] (PIC)?(H₂O) (3), previously synthesized and characterized by X-ray diffraction, are here computationally studied by using density functional theory (DFT) in its hybrid form B3LYP. In these complexes, THEEN is N,N,N¡ä,N¡å-tetrakis(2-hydroxyethyl) ethylenediamine and THPEN is N,N,N¡ä,N¡å-tetrakis(2-hydroxypropyl) ethylenediamine, tetrapodal ligands and TEAH₃ is tris(2-hydroxyethyl)amine, a tripodal ligand. The primary coordination sphere of copper(II) ion in complexes (1), (2) and (3) are optimized, structural parameters are calculated, vibrational bands are assigned and energy gaps of frontier orbital (HOMO-LUMO) have been calculated with B3LYP/6-31G/LANL2DZ level of theory using DMSO as solvent. The calculated geometric and spectral results reproduced the experimental data with well agreement. Theoretical calculated molecular orbitals (HOMO-LUMO) and their energies have been calculated that suggest charge transfer occurs within the complexes.