Magneto-structural correlations of dinickel(II) complexes with phenoxido/azido coligands: A theoretical investigation

Shuchang Luo, Liyan Zhang, Xudong Zhai, Xiaohui Yang,Xiaoyuan Sun

Chemical Physics Letters（2023）

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摘要

•Magneto-structural relations in a dinickel(II) complex with coligands were studied.•Magnetic coupling constants were calculated at the RPBE/def2-TZVPP level of theory.•Increasing the distance between Ni(II) ions decreases the magnetic coupling constant.•The magnetic nature of Ni(II) ions changes from ferromagnetic to antiferromagnetic.

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关键词

Dinickel(II) complex,Ferromagnetism,Magnetic coupling,Molecular orbital,DFT-BS

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