NDLI: Nickel(II) in chelate $N_{2}O_{2}$ environment. DFT approach and in-depth molecular orbital and configurational analysis

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Jevtic, Verica V. Meetsma, Auke Miletic, Vesna D. Trifunovic, Srecko R. Matovic, Zoran D.
Description	Author Affiliation: Trifunovic SR ( Department of Chemistry, Faculty of Science, University of Kragujevac, Kragujevac, SRB-34000, Serbia.)
Abstract	The O–N–N–O-type tetradentate ligands $H_{2}S,S-eddp$ $(H_{2}S,S-eddp$ stands for S,S-ethylenediamine-N,N′-di-2-propionic acid) and $H_{2}edap$ $(H_{2}edap$ stands for ethylenediamine-N-acetic-N′-3-propionic acid) and the corresponding novel octahedral nickel(II) complexes have been prepared and characterized. $N_{2}O_{2}$ ligands coordinate to the nickel(II) ion via four donor atoms (two deprotonated carboxylate atoms and two amine nitrogens ) affording octahedral geometry in the case of all investigated Ni(II) complexes. A six coordinate, octahedral geometry has been verified crystallographically for the $s-cis-[Ni(S,S-eddp)(H_{2}O)_{2}]$ complex. Structural data correlating similarly chelated Ni(II) complexes have been used to carry out an extensive configuration analysis. Molecular mechanics and Density Functional Theory (DFT) have been used to model the most stable geometric isomer, yielding, at the same time, significant structural and spectroscopic (TDDFT) data. The results from density functional studies have been compared to X-ray data. Natural Bond Orbital (NBO) and Natural Energetic Decomposition Analysis (NEDA) have been done for the $[Ni(edda-type)(H_{2}O)_{2−n}]$ and $nH_{2}O$ fragments. Molecular orbital analysis (MPA) is given as well. The infra-red and electronic absorption spectra of the complexes are discussed in comparison to the related complexes of known geometries.
ISSN	14779226
Issue Number	37
Volume Number	42
e-ISSN	13645447
Journal	Dalton Trans.
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2013-10-07
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chelating Agents Chemistry Coordination Complexes Nickel Nitrogen Oxides Quantum Theory Chemical Synthesis Crystallography, X-Ray Ligands Models, Molecular Molecular Structure Journal Article Research Support, Non-U.S. Gov't
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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