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Theoretical study on the interactions between the lignite monomer and water molecules

  • Structure of Matter and Quantum Chemistry
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Abstract

Quantum chemical calculations have been performed by using hybrid meta functional (M06-2X) to describe the hydrogen bonding interactions between the lignite monomer and water molecules. The characteristic and stability of water clusters in lignite monomer-water complexes were investigated and the solvent effects on geometries and hydrogen-bond energies were analyzed. The results indicated that the total hydrogen-bond energy gradually enhanced with increase of the number of water molecule because of hydrogen bonding cooperative interactions. The different features of water cluster were observed in the lignite monomer-water mixture. The significant changes in water clusters were not observed compared to the structures in gas phase, and the interaction energies decreased substantially. The length of hydrogen-bond was averaged due to solvent effect. The conclusion was consistent with the infrared analysis.

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Authors and Affiliations

  1. School of Chemical Engineering and Technology, China University of Mining and Technology, Xuzhou, 221116, China

    Hai-Yan Tang, Xin-Hua Wang, Li Feng & Xiang-Chun Liu

  2. College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 360015, China

    Ze-Xing Cao

Authors
  1. Hai-Yan Tang
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  2. Xin-Hua Wang
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  3. Li Feng
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  4. Ze-Xing Cao
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  5. Xiang-Chun Liu
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Correspondence to Li Feng.

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Tang, HY., Wang, XH., Feng, L. et al. Theoretical study on the interactions between the lignite monomer and water molecules. Russ. J. Phys. Chem. 89, 1605–1613 (2015). https://doi.org/10.1134/S0036024415090137

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  • DOI: https://doi.org/10.1134/S0036024415090137

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