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Natural Sciences Issue (Vietnamese)
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03/05/2026
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Lê, Đ. T., & Nguyen, P. A. (2026). The nature of the cooperative effect in hydrogen bonding in the study of Histidine adsorption on carbon nanotubes. Dong Thap University Journal of Science, Online First. https://doi.org/10.52714/dthu.ns.3262.1886
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The nature of the cooperative effect in hydrogen bonding in the study of Histidine adsorption on carbon nanotubes
Main Article Content
Abstract
Quantum-chemical calculations show that with an increase in the number of histitin molecules in a cluster, the value of the average hydrogen bond energy also increases. This is the cooperativity of hydrogen bonds in histidine clusters of different sizes. The nature of this interaction is investigated on the basis of the density functional theory. The results show that this phenomenon is due to the redistribution of the electron density on the atoms when a new molecule is added.
Keywords
tính hợp tác, liên kết hydrogen, mật độ electron, histidine.
Article Details
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
References
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Butyrskaya, E. V. (2011). Komp'yuternaya khimiya: osnovy teorii i rabota s programmami Gaussian i GaussView. Solon-Press.
Foresman, J. B., Keith, T. A., Wiberg, K. B., et al. (1996). Solvent effects. 5. Influence of cavity shape, truncation of electrostatics, and electron correlation on ab initio reaction field calculations. The Journal of Physical Chemistry, 100(40), 16098–16104. https://doi.org/10.1021/jp960488j
Frank, H. S., & Wen, W. Y. (1957). Structural aspects of ion–solvent interaction in aqueous solutions: A suggested picture of water structure. Discussions of the Faraday Society, 24, 133–140.
Frisch, M. J., Trucks, G. W., Schlegel, H. B., et al. (2013). Gaussian 09, Revision D.01. Gaussian, Inc.
González, L., Mó, O., Yáñez, M., & Elguero, J. (1996). Cooperative effects in water trimers: The performance of density functional approaches. Journal of Molecular Structure, 371, 1–10. https://doi.org/10.1016/S0166-1280(96)04532-0
Grabowski, S. J. (2011). What is the covalency of hydrogen bonding? Chemical Reviews, 111, 2597–2625. https://doi.org/10.1021/cr800346f
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu. The Journal of Chemical Physics, 132(15), 154104. https://doi.org/10.1063/1.3382344
Izmailova, E. A. (2020). Diss. kand. khim. nauk [PhD dissertation]. Voronezh.
Jeffrey, G. A. (1997). An introduction to hydrogen bonding. Oxford University Press.
Kiselev, A. V. (1986). Mezhmolekulyarnye vzaimodeistviya v adsorbtsii i khromatografii. Vysshaya shkola.
Kollman, P. A. (1977). Noncovalent interactions. Accounts of Chemical Research, 10, 365–371.
Lê, Đ. T., & Chu, A. V.(2026). Phân tích đẳng nhiệt hấp phụ cụm và tối ưu hóa cấu trúc lượng tử của L-Proline trên ống nano carbon đơn vách MKN-SWCNT S1. Tạp chí Khoa học Đại học Đồng Tháp, 15(2), 51-63.https://doi.org/10.52714/dthu.15.2.2026.1751.
Mahadevi, A. S., & Sastry, G. N. (2011). Computational approaches towards modeling finite molecular assemblies: Role of cation–π, π–π and hydrogen bonding interactions. In Practical aspects of computational chemistry I (pp. 517–555).
Mahadevi, A. S., & Sastry, G. N. (2016). Cooperativity in noncovalent interactions. Chemical Reviews, 116, 2775–2825. https://doi.org/10.1021/cr500344e
Moskva, V. V. (1999). Hydrogen bonding in organic chemistry. Sorovskii Obrazovatel'nyi Zhurnal, 2, 58–64.
Müller-Dethlefs, K., & Hobza, P. (2000). Noncovalent interactions: A challenge for experiment and theory. Chemical Reviews, 100, 143–167. https://doi.org/10.1021/cr9900331
Siberian Supercomputer Center SB RAS. (n.d.). Retrieved June 8, 2023, from http://www.sscc.icmmg.nsc.ru/info.html
Steiner, T. (2002). The hydrogen bond in the solid state. Angewandte Chemie International Edition, 41(1), 48–76. https://doi.org/10.1002/1521-3773(20020104)41:1<48::AID-ANIE48>3.0.CO;2-U
Stefan, M. I., & Le Novère, N. (2013). Cooperative binding. PLoS Computational Biology, 9(6), e1003106. https://doi.org/10.1371/journal.pcbi.1003106
Urusov, V. S., & Eremin, N. N. (2004). Kristallokhimiya. Moscow State University Press.
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