Polyhedron, volume 223, pages 115983
Effect of para substituents on magnetic properties of azido-Cu(II) complexes with benzoate/azide coligands: A theoretical perspective
1
Bijie Engineering Research Center for Industrialization of Traditional Chinese Medicine, Bijie 551700, People’s Republic of China
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3
Guizhou Province Key Laboratory of Ecological Protection and Restoration of Typical Plateau Wetlands, Bijie 551700, People’s Republic of China
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Publication type: Journal Article
Publication date: 2022-09-01
Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The results indicate that as the S 2 value between non-orthogonal magnetic orbitals gradually increases with the introduction of substituents, the contribution of the antiferromagnetic part to the magnetic coupling constant J becomes larger, and the J gradually decreases. The introduction of benzoic acid with different para substituents into the azido-Cu(II) complex can fine-tune the structure of the complex and regulate its magnetic properties. We constructed 22 azido-Cu(II) complexes, optimized their structure at the B3LYP/def2-TZVP level of theory, and studied their magnetic properties at the B3LYP/ZORA-def2-TZVPP level of theory. Results indicate that as the S 2 value between non-orthogonal magnetic orbitals gradually increases with the introduction of substituents, the contribution of the antiferromagnetic part to the magnetic coupling constant J calc becomes larger, and the J calc gradually decreases. We performed spin population analysis and identified two superexchange pathways for these dinuclear complexes and established a relationship between the average Mulliken charge of the carboxylate oxygen atoms and J calc . The understanding of the mechanism through which the substituent effect regulates the magnetic properties of complexes provides a theoretical basis for the informed synthesis of azido-Cu(II) complexes.
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Elsevier
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Royal Society of Chemistry (RSC)
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Wiley
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Luo S. C. et al. Effect of para substituents on magnetic properties of azido-Cu(II) complexes with benzoate/azide coligands: A theoretical perspective // Polyhedron. 2022. Vol. 223. p. 115983.
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Luo S. C., An H., Lou B., Zeng B., Liu H. Effect of para substituents on magnetic properties of azido-Cu(II) complexes with benzoate/azide coligands: A theoretical perspective // Polyhedron. 2022. Vol. 223. p. 115983.
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TY - JOUR
DO - 10.1016/j.poly.2022.115983
UR - https://doi.org/10.1016/j.poly.2022.115983
TI - Effect of para substituents on magnetic properties of azido-Cu(II) complexes with benzoate/azide coligands: A theoretical perspective
T2 - Polyhedron
AU - Luo, Shu Chang
AU - An, Hao
AU - Lou, Bangzhi
AU - Zeng, Bing
AU - Liu, Hong
PY - 2022
DA - 2022/09/01 00:00:00
PB - Elsevier
SP - 115983
VL - 223
SN - 0277-5387
ER -
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@article{2022_Luo,
author = {Shu Chang Luo and Hao An and Bangzhi Lou and Bing Zeng and Hong Liu},
title = {Effect of para substituents on magnetic properties of azido-Cu(II) complexes with benzoate/azide coligands: A theoretical perspective},
journal = {Polyhedron},
year = {2022},
volume = {223},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016/j.poly.2022.115983},
pages = {115983},
doi = {10.1016/j.poly.2022.115983}
}