Descriptors for the hydrogen halides, their solution properties and hydrogen- bonding acidity and basicity: Comparison of the latter with gas phase data

Abraham, Michael H.; Acree, William E.

doi:10.1016/j.molliq.2018.11.110

Cited by 5 publications

(2 citation statements)

References 21 publications

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“…Upon going from HF to HBr, the enthalpy of DHB complexes’ formation (∆H f ° MeCN , Table S1 ) and other parameters characterizing the H···H interactions strength (E H···H and E 2 are given in Table S1 , and Wiberg bond indices (WBI) and QTAIM delocalization indices (DI)—in Table S3 ) decreased, in agreement with the HX acidity and hydrogen bond donor strength [ 39 ].…”

Section: Resultsmentioning

confidence: 93%

The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-closo-hexaborate Dianion

et al. 2021

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The mechanism of the consecutive halogenation of the tetrahydroborate anion [BH4]− by hydrogen halides (HX, X = F, Cl, Br) and hexahydro-closo-hexaborate dianion [B6H6]2− by HCl via electrophile-induced nucleophilic substitution (EINS) was established by ab initio DFT calculations [M06/6-311++G(d,p) and wB97XD/6-311++G(d,p)] in acetonitrile (MeCN), taking into account non-specific solvent effects (SMD model). Successive substitution of H− by X− resulted in increased electron deficiency of borohydrides and changes in the character of boron atoms from nucleophilic to highly electrophilic. This, in turn, increased the tendency of the B–H bond to transfer a proton rather than a hydride ion. Thus, the regularities established suggested that it should be possible to carry out halogenation more selectively with the targeted synthesis of halogen derivatives with a low degree of substitution, by stabilization of H2 complex, or by carrying out a nucleophilic substitution of B–H bonds activated by interaction with Lewis acids (BL3).

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Section: Resultsmentioning

confidence: 93%

The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-closo-hexaborate Dianion

et al. 2021

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“…This might be because, at higher pH concentrations the amount of OH − is greatest and F, which is extremely electronegative, repels the negatively charged OH − (Nabbou et al, 2019). However, due to the low pH level, there may be more interaction between the negatively charged F and positively charged H + , which could result in the formation of hydrofluoric acid (HF) (Abraham and Acree, 2019).…”

Section: Ph-dependent Fluoride Tolerancementioning

confidence: 99%

The role of plant growth promoting rhizobacteria in strengthening plant resistance to fluoride toxicity: a review

Singh,

Yadav,

Gautam

et al. 2023

Front. Microbiol.

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A wide variety of bacteria are present in soil but in rhizospheric area, the majority of microbes helps plant in defending diseases and facilitate nutrient uptake. These microorganisms are supported by plants and they are known as plant growth-promoting rhizobacteria (PGPR). The PGPRs have the potential to replace chemical fertilizers in a way that is more advantageous for the environment. Fluoride (F) is one of the highly escalating, naturally present contaminants that can be hazardous for PGPRs because of its antibacterial capacity. The interactions of F with different bacterial species in groundwater systems are still not well understood. However, the interaction of PGPR with plants in the rhizosphere region reduces the detrimental effects of pollutants and increases plants’ ability to endure abiotic stress. Many studies reveal that PGPRs have developed F defense mechanisms, which include efflux pumps, Intracellular sequestration, enzyme modifications, enhanced DNA repair mechanism, detoxification enzymes, ion transporter/antiporters, F riboswitches, and genetic mutations. These resistance characteristics are frequently discovered by isolating PGPRs from high F-contaminated areas or by exposing cells to fluoride in laboratory conditions. Numerous studies have identified F-resistant microorganisms that possess additional F transporters and duplicates of the well-known targets of F. Plants are prone to F accumulation despite the soil’s low F content, which may negatively affect their growth and development. PGPRs can be used as efficient F bioremediators for the soil environment. Environmental biotechnology focuses on creating genetically modified rhizobacteria that can degrade F contaminants over time. The present review focuses on a thorough systemic analysis of contemporary biotechnological techniques, such as gene editing and manipulation methods, for improving plant-microbe interactions for F remediation and suggests the importance of PGPRs in improving soil health and reducing the detrimental effects of F toxicity. The most recent developments in the realm of microbial assistance in the treatment of F-contaminated environments are also highlighted.

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Sulfonation mechanisms of aromatic polymers for PEMFC applications

Yan

Yue

2021

Fuel Cells

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The sulfonated aromatic polymers are competitive proton conducting materials for proton exchange membrane fuel cells because of their relatively low costs and adequate performances compared with the perfluorinated sulfonic acid ionomers. These polymeric materials can be economically synthesized by the sulfonation of existing aromatic polymers; however, the inadequate sulfonation degree has prevented the further optimization of their overall performances. In order to improve the overall performances of sulfonated aromatic polymeric proton conducting materials, the sulfonation mechanisms of typical aromatic polymers, including bisphenol A type polysulfone (BPA-PSF), 4,4'-biphenol type polysulfone (44BP-PSF), poly(ether ether ketone) (PEEK), and poly(ether sulfone) (PES), are studied in terms of transition states and activation energies using density functional theory calculations with satisfactory results. It is concluded that the sulfonations are favored at the ortho-position of direct arylene-arylene linkage and ether bond linkage, but retarded by the bulky sulfonyl linkage, dimethyl methylene linkage, and carbonyl linkage. It is also concluded that the solvation effect from polar solvent reduces the activation barrier more efficiently than that from nonpolar solvent.

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Descriptors for the hydrogen halides, their solution properties and hydrogen- bonding acidity and basicity: Comparison of the latter with gas phase data

Cited by 5 publications

References 21 publications

The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-closo-hexaborate Dianion

The Reaction of Hydrogen Halides with Tetrahydroborate Anion and Hexahydro-closo-hexaborate Dianion

The role of plant growth promoting rhizobacteria in strengthening plant resistance to fluoride toxicity: a review

Sulfonation mechanisms of aromatic polymers for PEMFC applications

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