A detailed hydrogen bonding analysis on the compositions of H2SO4/HNO3/H2O ternary systems: A computational study

[Display omitted] •H-bonding behaviors of H2SO4/HNO3/H2O ternary clusters were investigated.•The donor or acceptor roles of molecules are the essential indicator to analyze the system.•Topological analyzes showed that the strongest hydrogen bonds were identified when water molecule play as a proton...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2018-03, Vol.80, p.272-281
Main Authors: Balcı, F. Mine, Uras-Aytemiz, Nevin
Format: Article
Language:English
Subjects:
Ab initio calculations
Cooperative effect
Electron density
H2SO4/HNO3/H2O ternary system
Hydrogen bonds
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Summary:[Display omitted] •H-bonding behaviors of H2SO4/HNO3/H2O ternary clusters were investigated.•The donor or acceptor roles of molecules are the essential indicator to analyze the system.•Topological analyzes showed that the strongest hydrogen bonds were identified when water molecule play as a proton acceptor role from acid molecules. Hydrogen bonding properties of H2SO4/HNO3/H2O ternary molecular clusters have been studied by means of structural, energetic, topological, and spectroscopic perspectives. The roles of the hydrogen bonds in the formation of these clusters are considered according to the molecule positions (proton donor or proton acceptor) in the clusters. 33 stable conformers were identified on the potential energy surface. The global minimum one was obtained when HNO3 donates a proton to H2SO4, however, the cooperativity effect contribution was found to be significant for the cluster where HNO3 acts as a proton donor to an H2O molecule.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2017.12.009