Synthesis, structure, magnetic properties and DFT study of a dinuclear copper(II) macrocyclic complex containing acetate groups
Само за регистроване кориснике
2021
Аутори
Abedi, MarjanButcher, Ray J.
Nasser Shamkhali, Amir
Spasojević, Vojislav
Al-Ameed, Karrar
Abedi, Parissa
Чланак у часопису (Објављена верзија)
,
© 2021 Elsevier B.V.
Метаподаци
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Synthesis, spectroscopic characterizations and single crystal X-ray structure of a new dinuclear Copper(II) complex of the form [Cu2L(µ-O-OAc)(OAc)2](PF6) are reported. The molecular structure of the complex indicates that acetate ions coordinate to metals in different types, as a unidentate ligand, as a chelating ligand and in arrangement involving chelation and bridging. The metal centers in this complex are five coordinated with two different geometries (trigonal bipyramid and square pyramidal). Magnetic measurements show the presence of a strong Cu–Cu antiferromagnetic interaction. Moreover, density functional theory (DFT) calculations were performed to deeper analysis of the structure and vibrational properties of the synthesized complex. An interesting result is failure of DFT and second order Møller-Plesset perturbation (MP2) methods for prediction of antiferromagnetic coupling in the synthesized complex which introduces its as a new challenging material for future computational... chemistry investigations. © 2021 Elsevier B.V.
Кључне речи:
Acetate bridged complex / DFT calculations / Dicopper(II) complexes / Tetraaza macrocyclic ligand / X-ray structureИзвор:
Inorganica Chimica Acta, 2021, 520, 120310-Финансирање / пројекти:
- College of Sciences of the University of Mohaghegh Ardabili Research Council
DOI: 10.1016/j.ica.2021.120310
ISSN: 0020-1693
WoS: 000644070800004
Scopus: 2-s2.0-85102051989
Институција/група
VinčaTY - JOUR AU - Abedi, Marjan AU - Butcher, Ray J. AU - Nasser Shamkhali, Amir AU - Spasojević, Vojislav AU - Al-Ameed, Karrar AU - Abedi, Parissa PY - 2021 UR - https://vinar.vin.bg.ac.rs/handle/123456789/9137 AB - Synthesis, spectroscopic characterizations and single crystal X-ray structure of a new dinuclear Copper(II) complex of the form [Cu2L(µ-O-OAc)(OAc)2](PF6) are reported. The molecular structure of the complex indicates that acetate ions coordinate to metals in different types, as a unidentate ligand, as a chelating ligand and in arrangement involving chelation and bridging. The metal centers in this complex are five coordinated with two different geometries (trigonal bipyramid and square pyramidal). Magnetic measurements show the presence of a strong Cu–Cu antiferromagnetic interaction. Moreover, density functional theory (DFT) calculations were performed to deeper analysis of the structure and vibrational properties of the synthesized complex. An interesting result is failure of DFT and second order Møller-Plesset perturbation (MP2) methods for prediction of antiferromagnetic coupling in the synthesized complex which introduces its as a new challenging material for future computational chemistry investigations. © 2021 Elsevier B.V. T2 - Inorganica Chimica Acta T1 - Synthesis, structure, magnetic properties and DFT study of a dinuclear copper(II) macrocyclic complex containing acetate groups VL - 520 SP - 120310 DO - 10.1016/j.ica.2021.120310 ER -
@article{ author = "Abedi, Marjan and Butcher, Ray J. and Nasser Shamkhali, Amir and Spasojević, Vojislav and Al-Ameed, Karrar and Abedi, Parissa", year = "2021", abstract = "Synthesis, spectroscopic characterizations and single crystal X-ray structure of a new dinuclear Copper(II) complex of the form [Cu2L(µ-O-OAc)(OAc)2](PF6) are reported. The molecular structure of the complex indicates that acetate ions coordinate to metals in different types, as a unidentate ligand, as a chelating ligand and in arrangement involving chelation and bridging. The metal centers in this complex are five coordinated with two different geometries (trigonal bipyramid and square pyramidal). Magnetic measurements show the presence of a strong Cu–Cu antiferromagnetic interaction. Moreover, density functional theory (DFT) calculations were performed to deeper analysis of the structure and vibrational properties of the synthesized complex. An interesting result is failure of DFT and second order Møller-Plesset perturbation (MP2) methods for prediction of antiferromagnetic coupling in the synthesized complex which introduces its as a new challenging material for future computational chemistry investigations. © 2021 Elsevier B.V.", journal = "Inorganica Chimica Acta", title = "Synthesis, structure, magnetic properties and DFT study of a dinuclear copper(II) macrocyclic complex containing acetate groups", volume = "520", pages = "120310", doi = "10.1016/j.ica.2021.120310" }
Abedi, M., Butcher, R. J., Nasser Shamkhali, A., Spasojević, V., Al-Ameed, K.,& Abedi, P.. (2021). Synthesis, structure, magnetic properties and DFT study of a dinuclear copper(II) macrocyclic complex containing acetate groups. in Inorganica Chimica Acta, 520, 120310. https://doi.org/10.1016/j.ica.2021.120310
Abedi M, Butcher RJ, Nasser Shamkhali A, Spasojević V, Al-Ameed K, Abedi P. Synthesis, structure, magnetic properties and DFT study of a dinuclear copper(II) macrocyclic complex containing acetate groups. in Inorganica Chimica Acta. 2021;520:120310. doi:10.1016/j.ica.2021.120310 .
Abedi, Marjan, Butcher, Ray J., Nasser Shamkhali, Amir, Spasojević, Vojislav, Al-Ameed, Karrar, Abedi, Parissa, "Synthesis, structure, magnetic properties and DFT study of a dinuclear copper(II) macrocyclic complex containing acetate groups" in Inorganica Chimica Acta, 520 (2021):120310, https://doi.org/10.1016/j.ica.2021.120310 . .