Synthesis, X-ray Structural Characterization, and DFT Calculations of Mononuclear Nickel(II) Complexes Containing Diamine and Methacrylate Ligands
Date
2018
Authors
Vafazadeh, Rasoul
Namazian, Mansoor
Shahpoori-Arani, Behnoosh
Willis, Anthony
Carr, Paul D
Journal Title
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Volume Title
Publisher
Slovenian Chemical Society
Abstract
The mononuclear Ni(II) complexes [Ni(en)2(H2O)2](MAA)2 (1) and [Ni(pn)2(MAA)2] (2), where MAA, en and pn are
methacrylate, ethylendiamine and 1,3-propylendiamine, respectively, have been synthesized and characterized by elemental
analysis, FT-IR and UV–Vis spectroskopy. Structures of the complexes have been determined by single-crystal
X-ray diffraction analyses. In the nickel(II) complexes 1 and 2 nickel(II) ion is six-coordinate and has a distorted octahedral
geometry. Ni(II) is bonded to four nitrogen atoms of the two diamines and additionally to two oxygen atoms of aqua
ligand in 1, and two oxygen atoms of methacrylate ligands in 2. The theoretical geometries of the studied compounds
have been calculated by means of density functional theory (DFT) at the B3LYP/6-311+G(d,p)/LanL2DZ level and considering
effective core potential (ECP). The comparison of the results indicates that the employed DFT method yields
good agreement with experimental data.
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Source
Acta Chimica Slovenica
Type
Journal article
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Access Statement
Open Access
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Creative Commons Attribution 4.0 International License
DOI
10.17344/acsi.2017.4096