The role of cations in the interactions between anionic N-heterocycles and SO2.
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ABSTRACT:
SUBMITTER: Li C
PROVIDER: S-EPMC5940702 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
Publications
The role of cations in the interactions between anionic N-heterocycles and SO<sub>2</sub>.
Li Chenchen C Lu Dongmei D Wu Chao C
Scientific reports 20180508 1
Our study shows that cation plays a more important role in the interactions between anionic N-heterocycles and SO<sub>2</sub> than in the NHC-CO<sub>2</sub> case. The adducts of NHC, SO<sub>2</sub> and cation often exhibit multiple stable configurations with close energies rather than the only reported "CO<sub>2</sub>-sandwiched" planar NHC-CO<sub>2</sub>-cation structure. The structural diversity makes the models omitting cation inappropriate for predicting the SO<sub>2</sub> capture products, ...[more]
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