Dimeric Mn(ii), Co(ii), Ni(ii) and Cu(ii) complexes of a common carboxylate-appended (2-pyridyl)alkylamine ligand: structure, magnetism and DFT study

Munirathnam Manda; Himanshu Arora; Arunava Sengupta; Shashi Kant; Francesc Lloret; Rabindranath Mukherjee

doi:10.1039/d1nj01150b

Dimeric Mn(ii), Co(ii), Ni(ii) and Cu(ii) complexes of a common carboxylate-appended (2-pyridyl)alkylamine ligand: structure, magnetism and DFT study

Munirathnam Manda
, Himanshu Arora
, Arunava Sengupta
, Shashi Kant
, Francesc Lloret
, Rabindranath Mukherjee

Indian Institute of Science Education and Research, Kolkata
Indian Institute of Technology Kanpur
GD Goenka University
Techno India Group
B. P. S. College Bhore
University of Valencia

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

15 Scopus citations

Abstract

Four new complexes of composition [MII2(L³)₂(CH₃OH)₂](ClO₄)₂(M = Mn,1; Co,2; Ni,3) and [CuII2(L³)₂](ClO₄)₂(4) (L³(−) = 3-[2-(((6-methyl)pyridin-2-yl)methyl){(dimethylamino)ethyl}-amino]propionate) have been synthesized and characterized. Structural analysis reveals that1-4are discretesyn-anticarboxylate-bridged binuclear coordination complexes with a {MII2(-O-C-O-)₂}²⁺structural motif. In1-3distorted octahedral MN₃O₃and in4distorted square pyramidal CuN₃O₂coordination is satisfied at each M(ii) center by three N (a pyridyl and two tertiary aliphatic amines) and a carboxylate O of the ligand, and an O of the carboxylate group. In1-3the M(ii) center is also coordinated by a CH₃OH molecule. Variable-temperature magnetic measurements reveal the presence of weak antiferromagnetic interactions in1and weak ferromagnetic interactions in2-4. The electronic structure of1-4has been probed by density functional theory (DFT) calculations at the B3LYP level of theory. In order to gain insight into the origin of the observed electronic transitions, time-dependent (TD)-DFT calculations have been done.

Original language	English
Pages (from-to)	16019-16029
Number of pages	11
Journal	New Journal of Chemistry
Volume	45
Issue number	35
DOIs	https://doi.org/10.1039/d1nj01150b
State	Published - 21 Sep 2021
Externally published	Yes

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Publisher Copyright:
© The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021.

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10.1039/d1nj01150b

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title = "Dimeric Mn(ii), Co(ii), Ni(ii) and Cu(ii) complexes of a common carboxylate-appended (2-pyridyl)alkylamine ligand: structure, magnetism and DFT study",

abstract = "Four new complexes of composition [MII2(L3)2(CH3OH)2](ClO4)2(M = Mn,1; Co,2; Ni,3) and [CuII2(L3)2](ClO4)2(4) (L3(−) = 3-[2-(((6-methyl)pyridin-2-yl)methyl)\{(dimethylamino)ethyl\}-amino]propionate) have been synthesized and characterized. Structural analysis reveals that1-4are discretesyn-anticarboxylate-bridged binuclear coordination complexes with a \{MII2(-O-C-O-)2\}2+structural motif. In1-3distorted octahedral MN3O3and in4distorted square pyramidal CuN3O2coordination is satisfied at each M(ii) center by three N (a pyridyl and two tertiary aliphatic amines) and a carboxylate O of the ligand, and an O of the carboxylate group. In1-3the M(ii) center is also coordinated by a CH3OH molecule. Variable-temperature magnetic measurements reveal the presence of weak antiferromagnetic interactions in1and weak ferromagnetic interactions in2-4. The electronic structure of1-4has been probed by density functional theory (DFT) calculations at the B3LYP level of theory. In order to gain insight into the origin of the observed electronic transitions, time-dependent (TD)-DFT calculations have been done.",

author = "Munirathnam Manda and Himanshu Arora and Arunava Sengupta and Shashi Kant and Francesc Lloret and Rabindranath Mukherjee",

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doi = "10.1039/d1nj01150b",

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T1 - Dimeric Mn(ii), Co(ii), Ni(ii) and Cu(ii) complexes of a common carboxylate-appended (2-pyridyl)alkylamine ligand

T2 - structure, magnetism and DFT study

AU - Manda, Munirathnam

AU - Arora, Himanshu

AU - Sengupta, Arunava

AU - Kant, Shashi

AU - Lloret, Francesc

AU - Mukherjee, Rabindranath

PY - 2021/9/21

Y1 - 2021/9/21

N2 - Four new complexes of composition [MII2(L3)2(CH3OH)2](ClO4)2(M = Mn,1; Co,2; Ni,3) and [CuII2(L3)2](ClO4)2(4) (L3(−) = 3-[2-(((6-methyl)pyridin-2-yl)methyl){(dimethylamino)ethyl}-amino]propionate) have been synthesized and characterized. Structural analysis reveals that1-4are discretesyn-anticarboxylate-bridged binuclear coordination complexes with a {MII2(-O-C-O-)2}2+structural motif. In1-3distorted octahedral MN3O3and in4distorted square pyramidal CuN3O2coordination is satisfied at each M(ii) center by three N (a pyridyl and two tertiary aliphatic amines) and a carboxylate O of the ligand, and an O of the carboxylate group. In1-3the M(ii) center is also coordinated by a CH3OH molecule. Variable-temperature magnetic measurements reveal the presence of weak antiferromagnetic interactions in1and weak ferromagnetic interactions in2-4. The electronic structure of1-4has been probed by density functional theory (DFT) calculations at the B3LYP level of theory. In order to gain insight into the origin of the observed electronic transitions, time-dependent (TD)-DFT calculations have been done.

AB - Four new complexes of composition [MII2(L3)2(CH3OH)2](ClO4)2(M = Mn,1; Co,2; Ni,3) and [CuII2(L3)2](ClO4)2(4) (L3(−) = 3-[2-(((6-methyl)pyridin-2-yl)methyl){(dimethylamino)ethyl}-amino]propionate) have been synthesized and characterized. Structural analysis reveals that1-4are discretesyn-anticarboxylate-bridged binuclear coordination complexes with a {MII2(-O-C-O-)2}2+structural motif. In1-3distorted octahedral MN3O3and in4distorted square pyramidal CuN3O2coordination is satisfied at each M(ii) center by three N (a pyridyl and two tertiary aliphatic amines) and a carboxylate O of the ligand, and an O of the carboxylate group. In1-3the M(ii) center is also coordinated by a CH3OH molecule. Variable-temperature magnetic measurements reveal the presence of weak antiferromagnetic interactions in1and weak ferromagnetic interactions in2-4. The electronic structure of1-4has been probed by density functional theory (DFT) calculations at the B3LYP level of theory. In order to gain insight into the origin of the observed electronic transitions, time-dependent (TD)-DFT calculations have been done.

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U2 - 10.1039/d1nj01150b

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SN - 1144-0546

VL - 45

SP - 16019

EP - 16029

JO - New Journal of Chemistry

JF - New Journal of Chemistry

IS - 35

ER -

Dimeric Mn(ii), Co(ii), Ni(ii) and Cu(ii) complexes of a common carboxylate-appended (2-pyridyl)alkylamine ligand: structure, magnetism and DFT study

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