Polyborates in aqueous borate solution: A Raman and DFT theory investigation

Zhou, Yongquan; Fang, Chunhui; Fang, Yan; Zhu, Fayan

doi:10.1016/j.saa.2011.07.081

Cited by 75 publications

(92 citation statements)

References 22 publications

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“…polyborates in the gas phase and in aqueous solution by DFT methods [10]. Their results indicated that the calculations were comparable in relative terms although solvated ions were always more stable than unsolvated gas phase ions.…”

Section: Global Minima and Qtaim Analysis Zhou And Co-workers Have Imentioning

confidence: 98%

“…Isolated polyborate anions in aqueous solution are less well characterized, in that dissolution of B(OH)3 in basic aqueous solution results in a set of complex equilibria reactions involving a number of polyborate species which also rapidly undergo solvent exchange reactions [5]. These equilibrated dynamic mixtures have been studied by a variety of experimental techniques including 11 B NMR [6], potentiometric titrations/temperature jump rate studies [7], X-ray scattering [8], and vibrational [9,10] spectroscopy. The equilibrium concentrations of the various polyborates are dependent upon the total boron concentration, pH, and temperature [11], and as such present a anionic Dynamic…”

Section: Introductionmentioning

confidence: 99%

“…We are interested in preparing non-metal cation polyborate salts, as possible thermal precursors to porous materials [13], and have instigated this preliminary computational study to determine the relative stabilities of these isolated polyborate anions. Zhou et al have recently performed a DFT study on a series of isolated polyborate anions in both gas phase and aqueous phase at the B3LYP/aug-cc-pVDZ level [10]. Since isolated polyborate anions are strongly solvated in aqueous solution, and are not solvated in the solid-state, we have chosen a gas phase study (where the isolated anions are truly isolated) to model their intrinsic relative stabilities.…”

Section: Introductionmentioning

confidence: 99%

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Computational studies on gas phase polyborate anions

Beckett

Davies

Thomas

2014

Computational and Theoretical Chemistry

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Section: Global Minima and Qtaim Analysis Zhou And Co-workers Have Imentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computational studies on gas phase polyborate anions

Beckett

Davies

Thomas

2014

Computational and Theoretical Chemistry

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“…This specific type of shift has been reported to be characteristic of very polar bonding environments in aqueous systems [25][26] . In addition, Figure 1A shows that the characteristic peaks of sodium borohydride diminished at 1105 cm -1 , 2220 cm -1 , and 2275 cm -1 , and new peaks appeared between 1800 cm -1 -2300 cm -1 , indicating the presence of the hydrogen-bridged boron structures of diborane [27][28][29][30][31] .…”

Section: Fourier Transform Infrared Spectroscopy Studymentioning

confidence: 99%

“…In simple aqueous systems, borate ion solutions can contain over a dozen components, since the composition depends on temperature, pH, concentration of species, and counter-ions [28][29][30]32 . The aqueous borate solution is then coated on silica gel and dehydrated.…”

Section: Reaction Mechanismmentioning

confidence: 99%

Colorimetric Humidity Sensor Based on Liquid Composite Materials for the Monitoring of Food and Pharmaceuticals

et al. 2014

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Using supported ionic-liquid membrane (SILM)-inspired methodologies, we have synthesized, characterized, and developed a humidity sensor by coating a liquid composite material on a hygroscopic and porous substrate. Similar to pH paper, the sensor responds to the environment's relative humidity and changes color accordingly. The humidity indicator is prepared by casting few microliters of low toxicity reagents on a non-toxic substrate. The sensing material is a newly synthesized liquid composite, which comprises a hygroscopic medium for environmental humidity capture, and a color indicator, which translates the humidity level into a distinct color change. Sodium borohydride was used to form a liquid composite medium and DenimBlu30 dye was used as a redox indicator. The liquid composite medium provides a hygroscopic response to relative humidity, and DenimBlu30 translates the chemical changes into a visual change from a yellow to blue color. The borate-redox dye based humidity sensor was prepared, then Fourier Transform Infrared Spectroscopy, Differential Scanning Calorimetry, and image analysis methods were used to characterize chemical composition, optimize synthesis, and gain insight into sensor reactivity. Test results indicated that this new sensing material can detect relative humidity in the range of 5-100% in an irreversible manner with good reproducibility and high accuracy. The sensor is a low cost, highly sensitive, and easy-to-use humidity indicator. More importantly, it can be easily packaged with products to monitor humidity levels in pharmaceutical and food packaging.

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Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the intricacies

Jia,

Wang,

Song

et al. 2024

J Comput Chem

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is a highly polymerized borate anion of three six‐membered rings. Limited research on the hydrolysis mechanism under neutral solution conditions exists. Calculations based on density functional theory show that undergoes five steps of hydrolysis to form H3BO3 and . At the same time, there are a small number of borate ions with different degrees of polymerization during the hydrolysis process, such as triborate, tetraborate, and pentaborate anions. The structure of the borate anion and the coordination environment of the bridging oxygen atoms control the hydrolysis process. Finally, this work explains that in existing experimental studies, the reason for the low content in solution environments with low total boron concentrations is that it depolymerizes into other types of borate ions and clarifies the borate species. The conversion relationship provides a basis for identifying the possibility of various borate ions existing in the solution. This work also provides a certain degree of theoretical support for the cause of the “dilution to salt” phenomenon.

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Polyborates in aqueous borate solution: A Raman and DFT theory investigation

Cited by 75 publications

References 22 publications

Computational studies on gas phase polyborate anions

Computational studies on gas phase polyborate anions

Colorimetric Humidity Sensor Based on Liquid Composite Materials for the Monitoring of Food and Pharmaceuticals

Hydrolysis mechanism of the cyclohexaborate anion: Unraveling the intricacies

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