Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Dissociation of HNO3 in water revisited: experiment and theory
Download
index.pdf
Date
2024-01-01
Author
Munar, Ipek
Özer, Melike Özkan
Fusco, Edoardo
Üner, Deniz
Aviyente, Viktorya
Bühl, Michael
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
52
views
26
downloads
Cite This
Nitric acid dissociation in water is studied as a function of concentration, employing experimental techniques (1H NMR spectroscopy and calorimetry), quantum chemical methods (B3LYP and PBE functionals for molecular clusters) and molecular dynamics simulations (the PBE-D3 functional for solutions under periodic boundary conditions). The extent of dissociation, via proton transfer to a neighboring water molecule, as a function of concentration is studied computationally for molecular nitric acid clusters HNO3(H2O)x (x = 1-8), as well as periodic liquids (HNO3 mole fractions of 0.19 and 0.5, simulated at T = 300 K and 450 K). Despite the simple nature of these structural models, their computed and simulated average 1H chemical shifts compare well with the experimental measurements in this study. Finally, the measured and calculated chemical shifts have shown reasonable relationships with the enthalpy change upon mixing of this binary complex.
URI
https://hdl.handle.net/11511/110024
Journal
Physical Chemistry Chemical Physics
DOI
https://doi.org/10.1039/d4cp01667j
Collections
Department of Chemical Engineering, Article
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
I. Munar, M. Ö. Özer, E. Fusco, D. Üner, V. Aviyente, and M. Bühl, “Dissociation of HNO3 in water revisited: experiment and theory,”
Physical Chemistry Chemical Physics
, pp. 0–0, 2024, Accessed: 00, 2024. [Online]. Available: https://hdl.handle.net/11511/110024.