Baojun Wang, Liping Wang, Riguang Zhang, Lixia Ling
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan, 030024 Shanxi, China. quantumtyut@126.com
Journal of molecular modeling 2012 MarThe interaction processes of trace amounts of N-methyl-2-pyrrolidinone (NMP), CS(2)/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 CS(2)/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 CS(2) 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.
Baojun Wang, Liping Wang, Riguang Zhang, Lixia Ling. The role of CS₂ in CS₂/NMP mixed solvent in weakening the hydrogen bond of OH-N in coal: a DFT investigation. Journal of molecular modeling. 2012 Mar;18(3):921-7
PMID: 21625896
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