SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders

Journal of Molecular Modeling
Ying HuangShubin Liu

Abstract

Very recently [J. Phys. Chem. A 2018, 122 (11), 3087-3095], we proposed to employ the Pauli energy to identify and determine strong covalent interactions (SCI), whose bond order are equal to or larger than two. This is done through the signature isosurface shape between the two bonding atoms. We discovered that the signature shape for a double, triple, and quadruple covalent bond is like a dumbbell, donut (torus), and four-beats, respectively. Systems with even higher bond orders were examined and confirmed. This work is a follow-up study of our previous work. The dependence of the signature isosurface shape on the choice of methodologies and basis sets is systematically investigated. Its effectiveness and robustness in determining bond orders are highlighted again with more examples. In addition, using the molybdenum dimer in different environments, e.g., in vacuum, sandwiched between molecules, and encapsulated in the C80 cage, as illustrative examples, we show that, generally speaking, bond strength and bond order are two different chemical concepts. For systems containing transition metals, it is not always true that a short metal-metal bond length corresponds to a larger bond order. Put together, these results should provi...Continue Reading

References

May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Jun 15, 2006·Chemical Reviews·Pratim Kumar ChattarajDebesh Ranjan Roy
Jul 7, 2007·The Journal of Chemical Physics·Shubin Liu
Jun 20, 2008·The Journal of Physical Chemistry. a·Shubin Liu, Niranjan Govind
Dec 3, 2008·The Journal of Chemical Physics·Shubin LiuLee G Pedersen
Apr 10, 2009·The Journal of Physical Chemistry. a·Miquel Torrent-SucarratFrank De Proft
Aug 19, 2009·Journal of the American Chemical Society·Yi-Chou TsaiTing-Shen Kuo
Apr 10, 2010·The Journal of Physical Chemistry. a·Shubin LiuLee G Pedersen
Sep 28, 2010·The Journal of Chemical Physics·Vladimir G TsirelsonShubin Liu
Nov 23, 2010·The Journal of Physical Chemistry. a·Daniel H EssFrank De Proft
Mar 3, 2011·The Journal of Chemical Physics·Ying HuangShubin Liu
Apr 9, 2011·The Journal of Physical Chemistry. a·Rodolfo O EsquivelMoyocoyani Molina-Espíritu
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Jan 19, 2013·The Journal of Physical Chemistry. a·Shubin Liu
May 3, 2014·The Journal of Physical Chemistry. a·Shubin LiuTian Lu
Jan 17, 2015·Physical Chemistry Chemical Physics : PCCP·Chunying RongShubin Liu
Sep 29, 2015·Physical Chemistry Chemical Physics : PCCP·Zemin WuShubin Liu
Apr 14, 2009·Journal of Chemical Theory and Computation·Jason L SonnenbergH Bernhard Schlegel
Apr 27, 2016·The Journal of Physical Chemistry. a·Xia-Yu ZhouShubin Liu
Dec 17, 2016·Physical Chemistry Chemical Physics : PCCP·Shubin LiuTian Lu
Jan 5, 2018·Physical Chemistry Chemical Physics : PCCP·Shubin LiuTian Lu
Mar 1, 2018·The Journal of Physical Chemistry. a·Shubin LiuHao Hu

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Citations

Oct 17, 2019·The Journal of Chemical Physics·Shubin Liu
Apr 24, 2021·The Journal of Physical Chemistry. a·Bin WangChunying Rong
Jun 11, 2021·The Journal of Physical Chemistry Letters·Chunna GuoPratim Kumar Chattaraj

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