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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T. Thielemann, S. Schmidt, and J. P. Gerling, Int. J. Coal. Geol. 72, 1 (2007).
K. K. Bhattacharyya, Fuel 50, 367 (1971).
J. W. Larsen, T. K. Green, and J. Kovac, J. Org. Chem. 50, 4729 (1985).
J. W. Larsen and A. J. Baskar, Energy Fuels 1, 230 (1987).
P. C. Painter, M. Sobkowiak, and J. Youtcheff, Fuel 66, 973 (1987).
E. M. Y. Quinga and J. W. Larsen, Energy Fuels 1, 300 (1987).
M. Miyake and L. M. Stock, Energy Fuels 2, 815 (1988).
M. Nishioka, L. A. Gebhard, and B. G. Silbernagel, Fuel 70, 341 (1991).
H. T. Liu, T. Ishizuka, T. Takanohashi, and M. Iino, Energy Fuels 7, 1108 (1993).
K. Miura, K. Mae, W. Li, T. Kusakawa, F. Morozumi, and A. Kumano, Energy Fuels 15, 599 (2001).
L. J. Lynch, W. A. Barton, and D. S. Webster, in Proceedings of the 16th Biennial Low-Rank Fuels Symposium, Grand Forks, North Dakota, 1991, pp. 187.
K. Norinaga, H. Kumagai, J. I. Hayashi, and T. Chiba, Energy Fuels 12, 574 (1998).
H. Kumagai, T. Chiba, and K. Nakamura, Am. Chem. Soc. Div. Fuel Chem. 44, 567 (1999).
T. Vu, A. Chaffee, and I. Yarovsky, Mol. Simul. 28, 981 (2002).
Z. Q. Zhang, Mol. Phys. 109, 447 (2011).
S. Maheshwary, N. Patel, N. Sathyamurthy, A. D. Kulkarni, and S. R. Gadre, J. Phys. Chem. A 105, 10525 (2001).
B. Gomez-Zaleta, R. Gomez-Balderas, and J. Hernandez-Trujillo, Phys. Chem. Chem. Phys. 12, 4783 (2010).
J. K. Gregory and D. C. Clary, J. Phys. Chem. 100, 18014 (1996).
R. Parthasarathi, V. Subramanian, and N. Sathyamurthy, J. Phys. Chem. A 109, 843 (2005).
M. Markic and R. F. Sachsenhofer, Int. J. Coal. Geol. 33, 229 (1997).
J. P. Mathews, A. C. T. van Duin, and A. L. Chaffee, Fuel. Process. Technol. 92, 718 (2011).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 09, Rev. A.02 (Gaussian Inc., Wallingford, CT, 2009).
Y. Zhao and D. Truhlar, J. Chem. Phys. 125, 194101 (2006).
Y. Zhao and D. Truhlar, Theor. Chem. Acc. 120, 215 (2008).
E. G. Hohenstein, S. T. Chill, and C. D. Sherrill, J. Chem. Theory. Comput. 4, 1996 (2008).
C. Michaux, J. Wouters, E. A. Perpete, and D. Jacquemin, J. Phys. Chem. B 112, 2430 (2008).
T. Nakabayashi, H. Sato, F. Hirata, and N. Nishi, J. Phys. Chem. A 105, 245 (2000).
A. J. Gotch and T. S. Zwier, J. Chem. Phys. 96, 3388 (1992).
M. P. Hodges, A. J. Stone, and S. S. Xantheas, J. Phys. Chem. A 101, 9163 (1997).
E. T. S. Ida M, B. Nielsen, and C. L. Janssen, J. Chem. Phys. 110, 9435 (1999).
M. S. Deshpande, A. S. Kumbhar, and C. Nather, Dalton Trans. 39, 9146 (2010).
E. Honegger and S. Leutwyler, J. Chem. Phys. 88, 2582 (1988).
S. S. Xantheas, J. Chem. Phys. 100, 7523 (1994).
J. F. Pérez, C. Z. Hadad, and A. Restrepo, Int. J. Quantum. Chem. 108, 1653 (2008).
F. Ramírez, C. Z. Hadad, D. Guerra, J. David, and A. Restrepo, Chem. Phys. Lett. 507, 229 (2011).
K. Kim, K. D. Jordan, and T. S. Zwier, J. Am. Chem. Soc. 116, 11568 (1994).
M. D. Tissandier, S. J. Singer, and J. V. Coe, J. Phys. Chem. A 104, 752 (2000).
G. Hincapié, N. Acelas, M. Castannó, J. David, and A. Restrepo, J. Phys. Chem. A 114, 7809 (2010).
S. T. Scheiner, Hydrogen Bonding, A Theoretical Perspective (Oxford Univ. Press, New York, 1997).
A. J. A. Aquino, D. Tunega, G. Haberhauer, M. H. Gerzabek, and H. Lischka, J. Phys. Chem. A 106, 1862 (2002).
G. Q. Liu, H. F. Wang, and W. Z. Li, J. Mol. Struct. Theochem. 772, 103 (2006).
L. Selvam, F. F. Chen, and F. Wang, Chem. Phys. Lett. 500, 327 (2010).
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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