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Properties of Polyborate Ions by DFT Calculation

  • STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
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Abstract

We use a quantum computing method to calculate the structure of common borate anions B(OH)3, B(OH)\(_{4}^{ - }\), B3O3(OH)\(_{4}^{ - }\), B3O3(OH)\(_{5}^{{2 - }}\), B4O5(OH)\(_{4}^{{2 - }}\), B5O6(OH)\(_{4}^{ - }\), and so on and their corresponding characteristic vibrations of infrared, Raman, and NMR spectra as well as microstructural analysis. The characteristics of B in the boric acid unit are deeply involved in the individual groups, B position and structure (single ring/double ring, chain/ring) and so on. Some characteristics have a correlation connection with each other, such as charge density and NMR chemical shift of B in single ring boric acid. It is needful for multi-methods if one wants a definite structure of the actual solution.

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ACKNOWLEDGMENTS

This work was financially supported by the National Science Foundation of China (nos. 201973106, U1607106), and the Instrument Function Development and Technology Innovation Project of CAS (2023g104).

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Authors and Affiliations

  1. Department of New Material and Chemical Engineering, Tangshan University, 063000, Tangshan, China

    W. Q. Zhang, Y. Lv, G. G. Pang, N. Shan, Y. Y. Zhang, K. Bao, X. Y. Guo & M. X. **ao

  2. Key Laboratory of Comprehensive and Highly Efficient Utilization of Salt Lake Resources, Key Laboratory of Salt Lake Resources Chemistry of Qinghai Province, Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, 810008, **ning, Qinghai, China

    Y. Q. Zhou, C. H. Fang, W. Li, F. Y. Zhu & H. Y. Liu

  3. Key Laboratory of Chemical Environmental Protection and New Film Coating Materials in Tangshan City, Tangshan, China

    W. Q. Zhang, Y. Lv & G. G. Pang

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  1. W. Q. Zhang
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Correspondence to W. Q. Zhang.

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Zhang, W.Q., Zhou, Y.Q., Fang, C.H. et al. Properties of Polyborate Ions by DFT Calculation. Russ. J. Phys. Chem. 96, 3201–3208 (2022). https://doi.org/10.1134/S0036024423030329

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  • DOI: https://doi.org/10.1134/S0036024423030329

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