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The role of CS2 in CS2/NMP mixed solvent in weakening the hydrogen bond of OH–N in coal: a DFT investigation

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Abstract

The interaction processes of trace amounts of N-methyl-2-pyrrolidinone (NMP), CS2/NMP (1:1 by volume) and pure NMP solvent with the hydrogen bond of OH⋯N in coal were constructed and simulated by density functional theory methods. The distances and bond orders between the main related atoms, and the hydrogen bond energy of OH⋯N were calculated. The calculated results show that pure NMP solvent does not weaken the hydrogen bond of OH⋯N in coal. However, trace amounts of NMP and CS2/NMP (1:1 by volume) have a strong capacity to weaken the hydrogen bond of OH⋯N in coal. The H2–N3 distances are elongated from 1.87 Å to 3.80 Å and 3.44 Å, the bond orders of H2–N3 all disappear, and the corresponding hydrogen bond energies of OH⋯N in coal decrease from 45.72 kJ mol−1 to 7.06 and 11.24 kJ mol−1, respectively. These results show that CS2 added to pure NMP solvent plays an important role in releasing the original capacity of NMP to weaken the hydrogen bond of OH⋯N in coal, in agreement with experimental observations.

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Acknowledgments

The authors thank the anonymous reviewers for their helpful suggestions to improve the quality of our present paper. This work was supported financially by the National Natural Science Foundation of China (No. 20976115 and 20776093) and the Younger Foundation of Shanxi Province (No. 2009021015).

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Authors and Affiliations

  1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan, 030024, Shanxi, China

    Baojun Wang, Liping Wang, Riguang Zhang & Lixia Ling

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  1. Baojun Wang
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  2. Liping Wang
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  3. Riguang Zhang
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  4. Lixia Ling
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Correspondence to Baojun Wang.

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Wang, B., Wang, L., Zhang, R. et al. The role of CS2 in CS2/NMP mixed solvent in weakening the hydrogen bond of OH–N in coal: a DFT investigation. J Mol Model 18, 921–927 (2012). https://doi.org/10.1007/s00894-011-1128-y

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  • DOI: https://doi.org/10.1007/s00894-011-1128-y

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