Verifying Principle of Electroneutrality by NBO Charge Calculations
- Corresponding author: FANG Min, fangmin@njnu.edu.cn WU Yong, wuyong@njnu.edu.cn
Citation: XU Jia-Wei, DENG Li-Ke, ZHANG Hao-Zhe, ZHANG Huan-Yu, LUO Yu-Chen, YAN Xin-Ya, Bao Jian-Chun, FANG Min, WU Yong. Verifying Principle of Electroneutrality by NBO Charge Calculations[J]. Chinese Journal of Inorganic Chemistry, ;2020, 36(11): 2157-2168. doi: 10.11862/CJIC.2020.236
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Co-C: 0.195 0 nm; Co-F2, F4, F5 or F7: 0.205 5 nm; Co-F3 or F6:0.191 4 nm
Dotted bule lines and solid red lines indicate the decrease or increase of the electron density after forming coordinating bonds; Solid blue lines indicate the van der Waals surfaces of complexes
1 a.u.=1 Hartree=2 625.5 kJ·mol-1
M=Sc~Co, all is in high spin state; Data of r is given in Table 2; Radius of Mn3+ is taken as 58 pm[52]
H in white, O in red, Al in pink color