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| Verifying Principle of Electroneutrality by NBO Charge Calculations |
| Author Name | Affiliation | E-mail | | XU Jia-Wei | 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 | | | DENG Li-Ke | 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 | | | ZHANG Hao-Zhe | 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 | | | ZHANG Huan-Yu | 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 | | | LUO Yu-Chen | 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 | | | YAN Xin-Ya | 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 | | | Bao Jian-Chun | 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 | | | FANG Min | 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
Jiangsu Key Laboratory for Numerical Simulation of Large Scale Complex Systems(NSLSCS), Nanjing Normal University, Nanjing 210023, China
State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210023, China | fangmin@njnu.edu.cn | | WU Yong | 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 | wuyong@njnu.edu.cn |
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| Abstract: 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. |
| Keywords: principle of electroneutrality theoretical and computational chemistry NBO charge density functional theory |
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| 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. |
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