Citation: Luo Shuchang, Liu Qiuqiu, Zheng Pengfei, Yin Jun, Liu Xiangyu. Effects of Solvents on the Magnetic Properties of Azido-Cu(Ⅱ) Complexes with 4-Azabenzoic Acid Coligands:A Theoretical Exploration[J]. Chemistry, ;2020, 83(6): 569-575. shu

Effects of Solvents on the Magnetic Properties of Azido-Cu(Ⅱ) Complexes with 4-Azabenzoic Acid Coligands:A Theoretical Exploration

1.
College of Chemical Engineering, Guizhou University of Engineering Science, Bijie, 551700
2.
College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan, 750021

Received Date: 31 October 2019
Accepted Date: 22 February 2020

Figures(6)

The magnetic properties of a azido-Cu(Ⅱ) complex[Cu₂(4-aba)₃(N₃)₃(CH₃OH)₃]^2- were studied by using the DFT-BS method under different density functional methods and basis sets. The results showed that the magnetic coupling constant between paramagnetic centers calculated at the B2PLYP/TZVP level is 33.48cm^-1, which agrees well with the experimental value (33.80 cm^-1). Accordingly, it could describe the magnetic properties of the azido-Cu(Ⅱ) complexes. The molecular magnetic orbital of the titled complex are mainly contributed by 3d_x²-y² orbitals of the paramagnetic center Cu(1)/Cu(2), π molecular orbitals of N₃^- ion and 4-azabenzoic acid and p orbital of oxygen atom in the methanol. As results, with the increasing of electrophobic effect of R-groups solvent, the contribution of antiferromagnetic interaction decreases, whereas the values of the magnetic coupling constant increases.
- Azido-Cu(Ⅱ) complexes,
- Solvent,
- Substituted benzoic acid,
- Magnetic coupling constant,
- DFT-BS
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