Influence of the pH in Reactions of Boric Acid/Borax with Simple Hydroxyl Compounds: Investigation by Raman Spectroscopy and DFT Calculations. Issue 48 (20th December 2019)

• Record Type: Journal Article
• Authors: Bai, Chun; Wu, Zhijian; Ye, Xiushen; Liu, Haining; Liu, Zhong; Zhang, Huifang; Li, Quan; Li, Jun; Wang, Xuming
• Is Part Of: ChemistrySelect. Volume 4:Issue 48(2019)
• Page Start: 14132
• Page End: 14139
• Publication Date: 2019-12-20
• Subjects: Boric acid -- Borax -- complexation -- DFT calculation -- Hydroxyl compounds -- Raman spectroscopy; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.201903740
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: The complexation of Boric acid/Borax with hydroxyl compounds is an effective means for the removal and separation of boron in solutions. In this paper, the pH values of the solutions having different molar ratios of boron to hydroxyl compounds including Ethanol, isopropanol, Propanol, 1, 2 propanediol, 2, 3 butanediol, Glycerol, Xylitol, D‐fructose, D‐sorbitol, and D‐mannitol were determined and analyzed to study the reaction of Boric acid/Borax with different hydroxyl compounds. Solution Raman spectroscopy and DFT calculation were performed to confirm the observations. It was found that the complexation of borate with hydroxyl alcohols follow the order of monohydric alcohols < dihydric and trihydric alcohols < polyols. For polyols, the OH configuration plays very important role in the complexation, and xylitol has the strongest complexation among the polyols at the same molar ratios of boron to polyols. Abstract : The reactions of Boric acid/Borax with simple acyclic hydroxyl compounds including monohydric, dihydric, trihydric alcohols, and polyols were studied. The Gibbs free energies for the complex reactions were calculated using DFT calculations, and the frontier molecular orbitals (highest occupied molecular orbital and lowest unoccupied molecular orbital) of the reactants and products were also calculated and analyzed by DFT calculation.