A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT)

Saima Kamaal; Mohammad Usman; Mohd Afzal; Abdullah Alarifi; Arif Ali; Raja Das; Prem Lama; Musheer Ahmad

doi:10.1016/j.poly.2020.114881

A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT)

Saima Kamaal
, Mohammad Usman
, Mohd Afzal
, Abdullah Alarifi
, Arif Ali
, Raja Das
, Prem Lama^*
, Musheer Ahmad

^*Corresponding author for this work

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

20 Scopus citations

Abstract

In this contribution, a 1D-copper(II) coordination polymer, [Cu(L)(H₂O)₂]_n (1), was synthesised by employing the Schiff base {4-[(2-hydroxy-3-methoxy-benzylidene)-amino]-benzoic acid} (H₂L), which was derived from o-vanillin and 4-aminobenzoic acid. The polymer was identified by various analytical techniques, namely elemental analysis, infrared spectroscopy (IR), thermogravimetry (TGA) and powder X-ray diffraction (PXRD). The structure of 1 was also established by single crystal X-ray crystallography, which revealed a 1D helical chain structure. Topological simplifications of 1 shows sql underlying net. Temperature dependent magnetic susceptibility measurements exhibited paramagnetic behaviour with antiferromagnetic exchange interactions between the Cu(II) ions, mediated by H-bonds. The obtained magnetic result was further correlated by DFT combined with the broken-symmetry formalism (BS-DFT).

Original language	English
Article number	114881
Journal	Polyhedron
Volume	193
DOIs	https://doi.org/10.1016/j.poly.2020.114881
State	Published - 1 Jan 2021
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2020 Elsevier Ltd

Keywords

Coordination polymer
Topology and QTAIM analysis
X-ray crystal structure

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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Kamaal, S., Usman, M., Afzal, M., Alarifi, A., Ali, A., Das, R., Lama, P., & Ahmad, M. (2021). A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT). Polyhedron, 193, Article 114881. https://doi.org/10.1016/j.poly.2020.114881

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title = "A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT)",

abstract = "In this contribution, a 1D-copper(II) coordination polymer, [Cu(L)(H2O)2]n (1), was synthesised by employing the Schiff base \{4-[(2-hydroxy-3-methoxy-benzylidene)-amino]-benzoic acid\} (H2L), which was derived from o-vanillin and 4-aminobenzoic acid. The polymer was identified by various analytical techniques, namely elemental analysis, infrared spectroscopy (IR), thermogravimetry (TGA) and powder X-ray diffraction (PXRD). The structure of 1 was also established by single crystal X-ray crystallography, which revealed a 1D helical chain structure. Topological simplifications of 1 shows sql underlying net. Temperature dependent magnetic susceptibility measurements exhibited paramagnetic behaviour with antiferromagnetic exchange interactions between the Cu(II) ions, mediated by H-bonds. The obtained magnetic result was further correlated by DFT combined with the broken-symmetry formalism (BS-DFT).",

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author = "Saima Kamaal and Mohammad Usman and Mohd Afzal and Abdullah Alarifi and Arif Ali and Raja Das and Prem Lama and Musheer Ahmad",

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year = "2021",

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doi = "10.1016/j.poly.2020.114881",

language = "English",

volume = "193",

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A new copper(II)-based layered coordination polymer: Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT). / Kamaal, Saima; Usman, Mohammad; Afzal, Mohd et al.
In: Polyhedron, Vol. 193, 114881, 01.01.2021.

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

TY - JOUR

T1 - A new copper(II)-based layered coordination polymer

T2 - Crystal structure, topology, QTAIM analysis, experimental and theoretical magnetic properties based on DFT combined with broken-symmetry formalism (BS-DFT)

AU - Kamaal, Saima

AU - Usman, Mohammad

AU - Afzal, Mohd

AU - Alarifi, Abdullah

AU - Ali, Arif

AU - Das, Raja

AU - Lama, Prem

AU - Ahmad, Musheer

PY - 2021/1/1

Y1 - 2021/1/1

N2 - In this contribution, a 1D-copper(II) coordination polymer, [Cu(L)(H2O)2]n (1), was synthesised by employing the Schiff base {4-[(2-hydroxy-3-methoxy-benzylidene)-amino]-benzoic acid} (H2L), which was derived from o-vanillin and 4-aminobenzoic acid. The polymer was identified by various analytical techniques, namely elemental analysis, infrared spectroscopy (IR), thermogravimetry (TGA) and powder X-ray diffraction (PXRD). The structure of 1 was also established by single crystal X-ray crystallography, which revealed a 1D helical chain structure. Topological simplifications of 1 shows sql underlying net. Temperature dependent magnetic susceptibility measurements exhibited paramagnetic behaviour with antiferromagnetic exchange interactions between the Cu(II) ions, mediated by H-bonds. The obtained magnetic result was further correlated by DFT combined with the broken-symmetry formalism (BS-DFT).

AB - In this contribution, a 1D-copper(II) coordination polymer, [Cu(L)(H2O)2]n (1), was synthesised by employing the Schiff base {4-[(2-hydroxy-3-methoxy-benzylidene)-amino]-benzoic acid} (H2L), which was derived from o-vanillin and 4-aminobenzoic acid. The polymer was identified by various analytical techniques, namely elemental analysis, infrared spectroscopy (IR), thermogravimetry (TGA) and powder X-ray diffraction (PXRD). The structure of 1 was also established by single crystal X-ray crystallography, which revealed a 1D helical chain structure. Topological simplifications of 1 shows sql underlying net. Temperature dependent magnetic susceptibility measurements exhibited paramagnetic behaviour with antiferromagnetic exchange interactions between the Cu(II) ions, mediated by H-bonds. The obtained magnetic result was further correlated by DFT combined with the broken-symmetry formalism (BS-DFT).

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KW - X-ray crystal structure

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