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 shu

Verifying Principle of Electroneutrality by NBO Charge Calculations

XU Jia-Wei ¹ ,
DENG Li-Ke ¹ ,
ZHANG Hao-Zhe ¹ ,
ZHANG Huan-Yu ¹ ,
LUO Yu-Chen ¹ ,
YAN Xin-Ya ¹ ,
Bao Jian-Chun ¹ ,
FANG Min ^1,2,3,, ,
WU Yong ^1,,

1.
Jiangsu Key Laboratory of New Power Batteries, Jiangsu Collaborative Innovation Center of Biomedical Functional Materials, School of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210023, China
2.
Jiangsu Key Laboratory for Numerical Simulation of Large Scale Complex Systems(NSLSCS), Nanjing Normal University, Nanjing 210023, China
3.
State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210023, China

Corresponding author: FANG Min, fangmin@njnu.edu.cn WU Yong, wuyong@njnu.edu.cn
Received Date: 11 March 2020
Revised Date: 7 July 2020

Figures(9)

NBO charges of[M(H₂O)₆]³⁺ (M=Sc~Co), [Co (Ⅲ) L₆] (L=F^-, H₂O, NH₃, CN^-), Al₃O(OH)₇(H₂O)₅ (Al₃) and Al₆O₆(OH)₆(H₂O)₅ (Al₆) created based on α-Al₂O₃ were calculated at B3LYP/6-31++G(d, p) level of density functional theory (DFT). Except for[Co(NH₃)₆]³⁺, they all violate the principle of electroneutrality (EN) by having charges out-side the range of +1 to -1. In addition, the charge for the central metal ion is drastically influenced by the type of the coordination atoms, which is not included in the current EN principle. The charges of Co³⁺ in[CoF₆]^3- and[Co(CN)₆]^3- were found to be 1.639 and -1.360, respectively. When the ionic potential of the central atom increases, its charge would decrease. Based on our calculation, we predict the charge of Al in α-Al₂O₃ is 2.1±0.1.
- principle of electroneutrality,
- theoretical and computational chemistry,
- NBO charge,
- density functional theory
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