A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal–Organic Framework DUT-8(Ni)
作者： Patrick Melix , Francesco Paesani , Thomas Heine
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摘要: Flexible metal–organic Frameworks (MOFs) are an interesting class of materials due to their diverse properties. One representative of this class is the layered‐pillar MOF DUT‐8(Ni). …
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Hailian Li, Mohamed Eddaoudi, M. O'Keeffe, O. M. Yaghi, Design and synthesis of an exceptionally stable and highly porous metal-organic framework Nature. ,vol. 402, pp. 276- 279 ,(1999) , 10.1038/46248
Volodymyr Bon, Nicole Klein, Irena Senkovska, Andreas Heerwig, Jürgen Getzschmann, Dirk Wallacher, Ivo Zizak, Maria Brzhezinskaya, Uwe Mueller, Stefan Kaskel, Exceptional adsorption-induced cluster and network deformation in the flexible metal–organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS Physical Chemistry Chemical Physics. ,vol. 17, pp. 17471- 17479 ,(2015) , 10.1039/C5CP02180D
Jarad A. Mason, Julia Oktawiec, Mercedes K. Taylor, Matthew R. Hudson, Julien Rodriguez, Jonathan E. Bachman, Miguel I. Gonzalez, Antonio Cervellino, Antonietta Guagliardi, Craig M. Brown, Philip L. Llewellyn, Norberto Masciocchi, Jeffrey R. Long, Methane storage in flexible metal–organic frameworks with intrinsic thermal management Nature. ,vol. 527, pp. 357- 361 ,(2015) , 10.1038/NATURE15732
Kai Trepte, Sebastian Schwalbe, Gotthard Seifert, Electronic and magnetic properties of DUT-8(Ni) Physical Chemistry Chemical Physics. ,vol. 17, pp. 17122- 17129 ,(2015) , 10.1039/C5CP01881A
Robert J. Deeth, Anna Anastasi, Christian Diedrich, Kris Randell, Molecular modelling for transition metal complexes: Dealing with d-electron effects Coordination Chemistry Reviews. ,vol. 253, pp. 795- 816 ,(2009) , 10.1016/J.CCR.2008.06.018
Nicole Klein, Herbert C. Hoffmann, Amandine Cadiau, Juergen Getzschmann, Martin R. Lohe, Silvia Paasch, Thomas Heydenreich, Karim Adil, Irena Senkovska, Eike Brunner, Stefan Kaskel, Structural flexibility and intrinsic dynamics in the M2(2,6-ndc)2(dabco) (M = Ni, Cu, Co, Zn) metal–organic frameworks Journal of Materials Chemistry. ,vol. 22, pp. 10303- 10312 ,(2012) , 10.1039/C2JM15601F
R Deeth, The ligand field molecular mechanics model and the stereoelectronic effects of d and s electrons Coordination Chemistry Reviews. ,vol. 212, pp. 11- 34 ,(2001) , 10.1016/S0010-8545(00)00354-4
Veronica J. Burton, Robert J. Deeth, Christopher M. Kemp, Phillip J. Gilbert, Molecular Mechanics for Coordination Complexes: The Impact of Adding d-Electron Stabilization Energies Journal of the American Chemical Society. ,vol. 117, pp. 8407- 8415 ,(1995) , 10.1021/JA00137A014
L. Martínez, R. Andrade, E. G. Birgin, J. M. Martínez, PACKMOL: a package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry. ,vol. 30, pp. 2157- 2164 ,(2009) , 10.1002/JCC.21224
Veronica J. Burton, Robert J. Deeth, Molecular modelling for copper(II) centres Journal of The Chemical Society, Chemical Communications. pp. 573- 574 ,(1995) , 10.1039/C39950000573