The electric field experienced by an acid molecule in the acid-water cluster depends on its local environment comprising of surrounding water molecules. A critical field of about 193 and 163 MV cm is required for the dissociation of HCl and HBr, respectively, and is associated with the arrangement of water molecules around the acid. The critical field required for dissociation of isolated HCl and HBr is 510 and 462 MV cm, respectively. Hence the solvation of the proton and the halide anion by water molecules substantially lowers the critical electric field by about 300 MV cm, relative to vacuum.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c6cp08870h | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Colorimetric identification of colorless acid vapors using a metal-organic framework-based sensor.
Nat Commun
January 2025
Department of Chemistry Education, Seoul National University, Seoul, Republic of Korea.
In terms of safety and emergency response, identifying hazardous gaseous acid chemicals is crucial for ensuring effective evacuation and administering proper first aid. However, current studies struggle to distinguish between different acid vapors and remain in the early stages of development. In this study, we propose an on-site monitorable acid vapor decoder, MOF-808-EDTA-Cu, integrating the robust MOF-808 with Cu-EDTA, functioning as a proton-triggered colorimetric decoder that translates the anionic components of corrosive acids into visible colors.
View Article and Find Full Text PDFPotential Energy Curves of Hydrogen Halides HX(F, Cl, Br) with the -DMFT Method.
J Phys Chem A
January 2025
Institute of atomic and molecular physics, Jilin University, Changchun 130012, China.
The information entropy based on the occupation numbers has been found to play a central role in a description of electron correlation within the density-matrix functional theory [-DMFT, see , 128, 013001]. In this article, the -DMFT method is applied to predict potential energy curves, equilibrium bond lengths, and harmonic vibrational frequencies for the hydrogen halides: HF, HCl, and HBr. The results are compared with other theoretical calculations and experimental spectroscopic data.
View Article and Find Full Text PDFSalts of 2-amino-5-iodo-pyridinium.
Acta Crystallogr E Crystallogr Commun
October 2024
Carlson School of Chemistry and Biochemistry, Clark University, 950 Main St., Worcester, MA 01610, USA.
Reaction of 2-amino-5-iodo-pyridine (5IAP) with concentrated HBr at room temperature yielded 2-amino-5-iodo-pyridinium bromide, CHIN ·Br or (5IAPH)Br. The complex formed pale-yellow crystals, which exhibit significant hydrogen bonding between the amino and pyridinium N-H donors and bromide ion acceptors. Halogen bonding is also observed.
View Article and Find Full Text PDFSimple carbenes as hydrogen bond acceptors: determination of nucleophilicities and reduced nucleophilicities.
Phys Chem Chem Phys
January 2025
School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.
Nucleophilicities for a range of simple carbene molecules acting as hydrogen bond acceptors B in forming complexes B⋯HX are reported. The carbenes chosen to fulfil the roles of a Lewis base are B = RM, -(CH)M, HCCM and two N-heterocyclic carbenes, where M is one of the group 14 tetrel atoms, C, Si, Ge or Sn and R = H, CH, and F. All the carbenes but CH have a singlet electronic ground state.
View Article and Find Full Text PDFProbing the Role of Solvent Configurations and Local Electric Fields on HX (X = F, Cl, Br and I) Dissociation in Water Clusters.
J Phys Chem B
October 2024
Department of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India.
The acidity of hydrohalic acids increases down the group, with HF and HI being the weakest and strongest acids. Electronic structure calculations suggest that the critical electric fields required for the dissociation of HF, HCl, HBr, and HI are 347, 193, 163, and 153 MV cm, respectively, which are proportional to their corresponding p values and emphasize that in these systems the bond dissociation energy determines the p. The solvent configuration plays a significant role in the acid dissociation process, which is illustrated by a particular configuration of three water molecules around HX and favors dissociation of only HBr, even though the critical electric field required for the dissociation of HI is lower than that of HBr, as depicted in the graphical abstract.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!