Electronic Peculiarities of a Self-Assembled M12 L24 Nanoball (M = Pd+2 , Cr, or Mo)

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Roxana Mitzayé Del CastilloLuis Enrique Sansores

Abstract

We use molecular mechanics and DFT calculations to analyze the particular electronic behavior of a giant nanoball. This nanoball is a self-assembled M12L24 nanoball; with M equal to Pd+2; Cr; and Mo. These systems present an extraordinarily large cavity; similar to biological giant hollow structures. Consequently, it is possible to use these nanoballs to trap smaller species that may also become activated. Molecular orbitals, molecular hardness, and Molecular Electrostatic Potential enable us to define their potential chemical properties. Their hardness conveys that the Mo system is less reactive than the Cr system. Eigenvalues indicate that electron transfer from the system with Cr to other molecules is more favorable than from the system with Mo. Molecular Electrostatic Potential can be either positive or negative. This means that good electron donor molecules have a high possibility of reacting with positive regions of the nanoball. Each of these nanoballs can trap 12 molecules, such as CO. The nanoball that we are studying has large pores and presents electronic properties that make it an apposite target of study.

References

Aug 25, 2005·Journal of the American Chemical Society·Masahide TominagaMakoto Fujita
Apr 15, 2002·Angewandte Chemie·Marie-Line LehaireKay Severin
Dec 17, 2009·Tetrahedron·Brian H NorthropPeter J Stang
Mar 4, 2011·Journal of Computational Chemistry·Stefan GrimmeLars Goerigk
Dec 30, 2011·Chemical Reviews·Kenji SumidaJeffrey R Long
Feb 20, 2014·Chemical Communications : Chem Comm·Ronny GrünkerStefan Kaskel
Apr 12, 2014·Chemical Communications : Chem Comm·Irena Senkovska, Stefan Kaskel
Jun 3, 2015·ChemSusChem·Qiwen LaiKondo-Francois Aguey-Zinsou
Jan 10, 2012·Journal of Chemical Theory and Computation·Xuefei Xu, Donald G Truhlar
Jan 11, 2016·Angewandte Chemie·Lei SunMircea Dincă
May 18, 2016·Chemical Communications : Chem Comm·Mizuho YabushitaAlexander Katz
Jun 15, 2016·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Luis R DomingoPatricia Pérez
Dec 10, 2016·Journal of the American Chemical Society·Omar M Yaghi
Feb 6, 2017·The Journal of Chemical Physics·Heiner SchröderTobias Schwabe
Jun 1, 2017·Chemical Society Reviews·Guillaume MaurinGérard Férey
Jun 21, 2017·Angewandte Chemie·Jean-Pierre Sauvage
Aug 24, 2017·Faraday Discussions·Francesco CarraroOmar M Yaghi
Sep 22, 2017·Nature·Salma KassemSimone Pisano
Jun 7, 2018·Chemical Communications : Chem Comm·Kazunori Matsuura
Sep 12, 2018·Nature Chemistry·Edward E Fenlon
Sep 12, 2018·Nature Chemistry·Liang ZhangDavid A Leigh

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Citations

Jul 25, 2019·Journal of Molecular Modeling·Roxana M Del CastilloRoberto Salcedo
Jan 16, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Roxana Mitzayé Del CastilloLuis E Sansores

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Software Mentioned

UFF
Turbomole Package
Gaussian

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