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Molecules 2018, 23(9), 2349;

Theoretical Insights into the Electron Capture Behavior of H2SO4···N2O Complex: A DFT and Molecular Dynamics Study

Key Laboratory of Life-Organic Analysis, School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, China
Authors to whom correspondence should be addressed.
Received: 18 August 2018 / Revised: 4 September 2018 / Accepted: 5 September 2018 / Published: 13 September 2018
(This article belongs to the Special Issue Theoretical Investigations of Reaction Mechanisms)
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Both sulfuric acid (H2SO4) and nitrous oxide (N2O) play a central role in the atmospheric chemistry in regulating the global environment and climate changes. In this study, the interaction behavior between H2SO4 and N2O before and after electron capture has been explored using the density functional theory (DFT) method as well as molecular dynamics simulation. The intermolecular interactions have been characterized by atoms in molecules (AIM), natural bond orbital (NBO), and reduced density gradient (RDG) analyses, respectively. It was found that H2SO4 and N2O can form two transient molecular complexes via intermolecular H-bonds within a certain timescale. However, two molecular complexes can be transformed into OH radical, N2, and HSO4 species upon electron capture, providing an alternative formation source of OH radical in the atmosphere. Expectedly, the present findings not only can provide new insights into the transformation behavior of H2SO4 and N2O, but also can enable us to better understand the potential role of the free electron in driving the proceeding of the relevant reactions in the atmosphere. View Full-Text
Keywords: sulfuric acid; nitrous oxide; electron capture; theoretical calculations sulfuric acid; nitrous oxide; electron capture; theoretical calculations

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Wang, W.-H.; Feng, W.-L.; Wang, W.-L.; Li, P. Theoretical Insights into the Electron Capture Behavior of H2SO4···N2O Complex: A DFT and Molecular Dynamics Study. Molecules 2018, 23, 2349.

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