Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis

V. D. Miletic; A. Meetsma; Petra Van Koningsbruggen; Z. D. Matovic

doi:10.1016/j.inoche.2009.05.029

Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis

V. D. Miletic, A. Meetsma, Petra Van Koningsbruggen, Z. D. Matovic

Chemical Engineering & Applied Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The whole set of the nickel(II) complexes with no derivatized edta-type hexadentate ligands has been investigated from their structural and electronic properties. Two more complexes have been prepared in order to complete the whole set: trans(O5)-[Ni(ED3AP)]2- and trans(O5O6)-[Ni(EDA3P)]2- complexes. trans(O5) geometry has been verified crystallographically and trans(O5O6) geometry of the second complex has been predicted by the DFT theory and spectral analysis. Mutual dependance has been established between: the number of the five-membered carboxylate rings, octahedral/tetrahedral deviation of metal-ligand/nitrogen-neighbour-atom angles and charge-transfer energies (CTE) calculated by the Morokuma’s energetic decomposition analysis; energy of the absorption bands and HOMO–LUMO gap.

Original language	English
Pages (from-to)	720-723
Number of pages	4
Journal	Inorganic Chemistry Communications
Volume	12
Issue number	8
DOIs	https://doi.org/10.1016/j.inoche.2009.05.029
Publication status	Published - Aug 2009

Keywords

nickel(II) complexes
aminopolycarboxylates
crystal structure
hexadentates
DFT
MO analysis

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10.1016/j.inoche.2009.05.029

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title = "Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis",

abstract = "The whole set of the nickel(II) complexes with no derivatized edta-type hexadentate ligands has been investigated from their structural and electronic properties. Two more complexes have been prepared in order to complete the whole set: trans(O5)-[Ni(ED3AP)]2- and trans(O5O6)-[Ni(EDA3P)]2- complexes. trans(O5) geometry has been verified crystallographically and trans(O5O6) geometry of the second complex has been predicted by the DFT theory and spectral analysis. Mutual dependance has been established between: the number of the five-membered carboxylate rings, octahedral/tetrahedral deviation of metal-ligand/nitrogen-neighbour-atom angles and charge-transfer energies (CTE) calculated by the Morokuma{\textquoteright}s energetic decomposition analysis; energy of the absorption bands and HOMO–LUMO gap.",

keywords = "nickel(II) complexes, aminopolycarboxylates, crystal structure, hexadentates, DFT, MO analysis",

author = "Miletic, {V. D.} and A. Meetsma and {Van Koningsbruggen}, Petra and Matovic, {Z. D.}",

year = "2009",

month = aug,

doi = "10.1016/j.inoche.2009.05.029",

language = "English",

volume = "12",

pages = "720--723",

journal = "Inorganic Chemistry Communications ",

issn = "1879-0259",

publisher = "Elsevier",

number = "8",

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Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis. / Miletic, V. D.; Meetsma, A.; Van Koningsbruggen, Petra et al.
In: Inorganic Chemistry Communications , Vol. 12, No. 8, 08.2009, p. 720-723.

Research output: Contribution to journal › Article › peer-review

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T1 - Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands

T2 - DFT study of complexes invoking molecular orbital and configurational analysis

AU - Miletic, V. D.

AU - Meetsma, A.

AU - Van Koningsbruggen, Petra

AU - Matovic, Z. D.

PY - 2009/8

Y1 - 2009/8

N2 - The whole set of the nickel(II) complexes with no derivatized edta-type hexadentate ligands has been investigated from their structural and electronic properties. Two more complexes have been prepared in order to complete the whole set: trans(O5)-[Ni(ED3AP)]2- and trans(O5O6)-[Ni(EDA3P)]2- complexes. trans(O5) geometry has been verified crystallographically and trans(O5O6) geometry of the second complex has been predicted by the DFT theory and spectral analysis. Mutual dependance has been established between: the number of the five-membered carboxylate rings, octahedral/tetrahedral deviation of metal-ligand/nitrogen-neighbour-atom angles and charge-transfer energies (CTE) calculated by the Morokuma’s energetic decomposition analysis; energy of the absorption bands and HOMO–LUMO gap.

AB - The whole set of the nickel(II) complexes with no derivatized edta-type hexadentate ligands has been investigated from their structural and electronic properties. Two more complexes have been prepared in order to complete the whole set: trans(O5)-[Ni(ED3AP)]2- and trans(O5O6)-[Ni(EDA3P)]2- complexes. trans(O5) geometry has been verified crystallographically and trans(O5O6) geometry of the second complex has been predicted by the DFT theory and spectral analysis. Mutual dependance has been established between: the number of the five-membered carboxylate rings, octahedral/tetrahedral deviation of metal-ligand/nitrogen-neighbour-atom angles and charge-transfer energies (CTE) calculated by the Morokuma’s energetic decomposition analysis; energy of the absorption bands and HOMO–LUMO gap.

KW - nickel(II) complexes

KW - aminopolycarboxylates

KW - crystal structure

KW - hexadentates

KW - DFT

KW - MO analysis

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JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

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Nickel(II) complexes of whole set of the simple ethylenediaminetetracarboxylate ligands: DFT study of complexes invoking molecular orbital and configurational analysis

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