Premium
Coupling Interactions between Sulfurous Acid and the Hydroperoxyl Radical
Author(s) -
Li Ping,
Ma ZhiYing,
Wang WeiHua,
Shen ZhiTao,
Bi SiWei,
Sun HaiTao,
Bu YuXiang
Publication year - 2010
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900781
Subject(s) - hydroperoxyl , natural bond orbital , chemistry , intermolecular force , molecule , computational chemistry , covalent bond , potential energy surface , atoms in molecules , binding energy , supermolecule , radical , crystallography , density functional theory , organic chemistry , atomic physics , physics
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 (H 2 SO 3 ) 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 H 2 SO 3 ⋅⋅⋅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.