M(II)/Al-LDH(M=Zn, Mg)层板与1,8-ANS客体分子相互作用的理论研究
Theoretical Study on the Interaction between the M(II)/Al-LDH(M=Zn, Mg) Layer and the Interlayer Anion 1-Anilinonaphthalene-8-Sulfonate (1,8-ANS)

作者: 赵重阳 , 鄢红 :北京化工大学理学院,北京;

关键词: 类水滑石(LDHs)18-ANS相互作用能密度泛函理论研究分子动力学Layered Double Hydroxide (LDH) 1-Anilinonaphthalene-8-Sulfonate (18-ANS) Interaction EnergyDensity Functional Theory Molecular Dynamics

摘要:
利用密度泛函理论,在B3LYP-6-31G(d,p)//Lanl2DZ水平上分别优化了有机荧光分子8-苯胺-1-萘磺酸(1,8-ANS)与镁铝、锌铝水滑石层板单体及1,8-ANS与两团簇复合体的几何结构,计算分析了两者静电势分布以及相互作用能的大小。结果表明1,8-ANS与镁铝水滑石层板之间相互作用较之与锌铝水滑石层板之间相互作用更大,从总体能量上看,锌铝-ANS水滑石体系较镁铝-ANS体系更为稳定。

Abstract:
The MgAl or ZnAl layered double hydroxide (LDHs) layer cluster and 1,8-ANS were optimized by density functional theory (DFT) at the level of B3LYP-6-31G(d,p)//Lanl2DZ. The molecular electronic potential (MEP) of the LDHs clusters and 1,8-ANS are also investigated. The interaction energies between 1,8-ANS and MgAl or ZnAl LDHs layer were calculated. The results indicate that the interaction between 1,8-ANS and MgAl LDHs layer is slightly stronger than that between 1,8-ANS and ZnAl LDHs layer. However, 1,8-ANS and ZnAl LDHs layer is more stable than 1,8-ANS and MgAl LDHs layer in the view of energy.

文章引用: 赵重阳 , 鄢红 (2013) M(II)/Al-LDH(M=Zn, Mg)层板与1,8-ANS客体分子相互作用的理论研究。 材料科学, 3, 199-205. doi: 10.12677/MS.2013.35036

参考文献

[1] F. Cañaveras, R. Madueño, J. Sevilla, M. Blazquez and T. Pine- da. Role of the functionalization of the gold nanoparticle surface on the formation of bioconjugates with human serum albumin. The Journal of Physical Chemistry, C, 2012, 116(18): 10430- 10437.

[2] A. M. Tan, M. T. Henzl. Evindence for a Ca2+-specific confor- mational change in avian thymic hormone, a high-affinity β-par- valbumin. Biochemistry, 2009, 48(18): 3936-3945.

[3] M. Mehrabia, S. Ghobadi and R. Khodarahmi. Spectroscopic study on the interaction of celecoxib with human carbonic anhy- drase II: Thermodynamic characterization of the binding process, Journal of Photochemistry and Photobiology B, 2009, 97(2): 161-168.

[4] F. Dinga, Y. Suna, J. X. Diao, X. N. Li, X. L. Yang, Y. Sun and L. Zhang. Features of the complex of food additive hesperidin to hemoglobin. Journal of Photochemistry and Photobiology B, 2012, 106(5): 53-60.

[5] 许金钩, 王尊本. 荧光分析法[M]. 北京: 科学出版社, 2006: 65-69.

[6] H. J. Buschmann, T. Wolff. Fluorescence of 1-anilinonaphtha- lene-8-sulfonate in solid macrocyclic environments. Journal of Photochemistry and Photobiology A, 1999, 121: 99-103.

[7] 杜以波, D. G. Evans, 孙鹏, 段雪. 阴离子型层状柱材料研究进展[J]. 化学通报, 2000, 5: 20-24.

[8] M. F. Shao, J. B. Han, M. Wei, D. G. Evans and X. Duan. The synthesis of hierarchical Zn-Ti layered double hydroxide for efficient visible-light photocatalysis. Chemical Engineering Jour- nal, 2011, 168(1): 519-524.

[9] Z. J. Huang, P. X. Wu, Y. H. Lu, X. R. Wang, N. W. Zhu and Z. Dang. Enhancement of photocatalytic degradation of dimethyl phthalate with nano-TiO2 immobilized onto hydrophobic layered double hydroxides: A mechanism study. Journal of Hazardous Materials, 2013, 15: 70-78.

[10] G. Carja, L. Dartu, K, Okada and E. Fortunato. Nanoparticles of copper oxide on layered double hydroxides and the derived solid solutions as wide spectrum active nano-photocatalysts. Chemical Engineering Journal, 2013, 222(15): 60-66.

[11] Z. Y. Sun, L. Jin, W. Y. Shi , M. Wei and X. Duan. Preparation of an anion dye intercalated into layered double hydroxides and its controllable luminescence properties. Chemical Engineering Jour- nal, 2010, 293-300.

[12] H. Yan, M. Wei, J. Ma, F. Li, D. G. Evans and X. Duan. Theo- retical study on the structural properties and relative stability of M(II)-Al layered double hydroxides based on a cluster model. The Journal of Physical Chemistry A, 113(21): 6133-6147.

[13] M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S. Sie- ber and K. Morokuma. ONIOM: A multilayered integrated MO + MM method for geometry optimizations and single point en- ergy predictions. A test for diels-alder reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition. The Journal of Physical Chemistry, 1996, 100(50): 19357-19363.

[14] R. Allmann. The crystal structure of pyroaurite. Acta Crystal- lographica Section B, 1968, 24(7): 972-977.

[15] S. F. Boys, F. Bernardi, Calculation of small molecular interact- tions by differences of separate total energies some procedures with reduced errors. Molecular Physics, 1970, 19(4): 553-566.

[16] M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dan- nenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, Gaussian, Inc., Pittsburgh, 2003.

[17] A. D. Beck. Density functional thermochemistry. IV. A new dy- namical correlation functional and implications for exact-ex- change mixing. Journal of Chemical Physics, 1996, 104(3): 1040- 1046.

[18] J. A. Pople, R. K. Nesbet. Self-Consistent orbitals for radicals. Journal of Chemical Physics, 1954, 22(3): 571-572.

[19] P. J. Hay, W. R. Wadt. Ab inito effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. Journal of Chemical Physics, 1985, 82(1): 270-283.

[20] Lu T, Chen F W. Multiwfn: A multifunctional wavefunction ana- lyzer. Journal of Computational Chemistry, 2012, 33: 580-592

[21] S. T. Zhang, H. Yan, M. Wei, D. G. Evans and X. Duan. Valence force field for layered double hydroxide materials based on the parameterization of octahedrally coordinated metal cations. The Journal of Physical Chemistry C, 2012, 116(5): 3421-3431.

[22] A. K. Rappe, W. A. Goddard. Charge equilibration for molecular dynamics simulations. The Journal of Physical Chemistry, 1991, 95(8): 3358-3363.

分享
Top