Synthesis, X-ray structural characterization, and DFT calculations of mononuclear nickel(II) complexes containing diamine and methacrylate ligands

Rasoul Vafazadeh; Mansoor Namazian; Behnoosh Shahpoori-Arani; Anthony C. Willis; Paul D. Carr

doi:10.17344/acsi.2017.4096

Synthesis, X-ray structural characterization, and DFT calculations of mononuclear nickel(II) complexes containing diamine and methacrylate ligands

Rasoul Vafazadeh^*, Mansoor Namazian, Behnoosh Shahpoori-Arani, Anthony C. Willis, Paul D. Carr

^*Corresponding author for this work

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

2 Citations (Scopus)

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.

Original language	English
Pages (from-to)	372-379
Number of pages	8
Journal	Acta Chimica Slovenica
Volume	65
Issue number	2
DOIs	https://doi.org/10.17344/acsi.2017.4096
Publication status	Published - 2018

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title = "Synthesis, X-ray structural characterization, and DFT calculations of mononuclear nickel(II) complexes containing diamine and methacrylate ligands",

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.",

keywords = "DFT, Diamine, Methacrylate, Mononuclear, Nickel(II) complex",

author = "Rasoul Vafazadeh and Mansoor Namazian and Behnoosh Shahpoori-Arani and Willis, {Anthony C.} and Carr, {Paul D.}",

year = "2018",

doi = "10.17344/acsi.2017.4096",

language = "English",

volume = "65",

pages = "372--379",

journal = "Acta Chimica Slovenica",

issn = "1318-0207",

publisher = "Slovensko Kemijsko Drustvo",

number = "2",

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TY - JOUR

T1 - Synthesis, X-ray structural characterization, and DFT calculations of mononuclear nickel(II) complexes containing diamine and methacrylate ligands

AU - Vafazadeh, Rasoul

AU - Namazian, Mansoor

AU - Shahpoori-Arani, Behnoosh

AU - Willis, Anthony C.

AU - Carr, Paul D.

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - DFT

KW - Diamine

KW - Methacrylate

KW - Mononuclear

KW - Nickel(II) complex

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U2 - 10.17344/acsi.2017.4096

DO - 10.17344/acsi.2017.4096

M3 - Article

SN - 1318-0207

VL - 65

SP - 372

EP - 379

JO - Acta Chimica Slovenica

JF - Acta Chimica Slovenica

IS - 2

ER -

Synthesis, X-ray structural characterization, and DFT calculations of mononuclear nickel(II) complexes containing diamine and methacrylate ligands

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