Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the intricacies

B6O7OH62− is a highly polymerized borate anion of three six‐membered rings. Limited research on the B6O7OH62− hydrolysis mechanism under neutral solution conditions exists. Calculations based on density functional theory show that B6O7OH62− undergoes five steps of hydrolysis to form H3BO3 and BOH4−....

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Veröffentlicht in:	Journal of computational chemistry 2024-06, Vol.45 (17), p.1456-1469
Hauptverfasser:	Jia, Lifan, Wang, Yunxia, Song, Lulu, Liu, Ruirui, Li, Longgang, Li, Jisheng, Zhou, Yongquan, Pan, Jianmin, Zhu, Fayan
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions borate anion species distribution Density functional theory Depolymerization DFT Dilution hexaborate anion Hydrolysis hydrolysis mechanism Oxygen atoms Polymerization
Online-Zugang:	Volltext
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