Coupling Interactions between Sulfurous Acid and the Hydroperoxyl Radical |
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| Authors: | Ping Li Prof Dr Zhi‐Ying Ma Wei‐Hua Wang Dr Zhi‐Tao Shen Si‐Wei Bi Prof Dr Hai‐Tao Sun Prof Yu‐Xiang Bu Prof Dr |
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| Institution: | 1. Key Laboratory of Life‐Organic Analysis, College of Chemistry Science, Qufu Normal University, Qufu, 273165 (P. R. China), Fax: (+86)?5374456305 (+86)?53188365740;2. Key Laboratory of Colloid and Interface Chemistry (Shandong University), Ministry of Education, Jinan 250100 (P. R. China) |
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| Abstract: | Radical–molecule complexes associated with the hydroperoxyl radical (HOO) play an important role in atmospheric chemistry. Herein, the nature of the coupling interactions between sulfurous acid (H2SO3) and the HOO radical is systematically investigated at the B3LYP/6‐311++G(3df,3pd) level of theory in combination with the atoms in molecules (AIM) theory, the natural bond orbital (NBO) method, and energy decomposition analyses (EDA). Eight stable stationary points possessing double H‐bonding features were located on the H2SO3???HOO potential energy surface. The largest binding energies of ?12.27 and ?11.72 kcal mol?1 are observed for the two most stable complexes, where both of them possess strong double intermolecular H‐bonds of partially covalence. Moreover, the characteristics of the IR spectra for the two most stable complexes are discussed to provide some help for their possible experimental identification. |
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| Keywords: | atmospheric chemistry coupling interactions hydrogen bonds radicals topological analysis |
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