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

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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 provide additional pieces of convincing evidence showing that the SCI index is a robust and reliable density-based descriptor to accurately determine multiple covalent bond orders.

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Acknowledgments

SBL and CYR acknowledge support from the National Natural Science Foundation of China (No. 21503076) and Hunan Provincial Natural Science Foundation of China (Grant No. 2017JJ3201). This work is dedicated to our longtime friend, Professor Pratim K. Chattaraj of the Indian Institute of Technology Kharagpur, India, for his 60th birthday. Happy Birthday, Pratimda!

Author information

Authors and Affiliations

  1. School of Pharmacy, Hunan University of Chinese Medicine, Changsha, 410208, Hunan, China

    Ying Huang

  2. Department of Pharmacy, Hunan University of Medicine, Huaihua, 418000, Hunan, China

    Lianghong Liu

  3. Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, 410081, Hunan, China

    Chunying Rong

  4. Beijing Kein Research Center for Natural Sciences, Beijing, 100022, China

    Tian Lu

  5. Department of Chemistry, McMaster University, Hamilton, ON, L8S 4M1, Canada

    Paul W. Ayers

  6. Research Computing Center, University of North Carolina, Chapel Hill, NC, 27599-3420, USA

    Shubin Liu

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  1. Ying Huang
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  2. Lianghong Liu
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  3. Chunying Rong
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  4. Tian Lu
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  5. Paul W. Ayers
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Corresponding authors

Correspondence to Chunying Rong, Paul W. Ayers or Shubin Liu.

Additional information

This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Huang, Y., Liu, L., Rong, C. et al. SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders. J Mol Model 24, 213 (2018). https://doi.org/10.1007/s00894-018-3721-9

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  • DOI: https://doi.org/10.1007/s00894-018-3721-9

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