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How Many Electrons Does a Molecular Electride Hold?

  • Sebastian P. Sitkiewicz
    Sebastian P. Sitkiewicz
    Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain
    Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, P.K. 1072, 20080 Donostia, Euskadi, Spain
  • Eloy Ramos-Cordoba*
    Eloy Ramos-Cordoba
    Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain
    Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, P.K. 1072, 20080 Donostia, Euskadi, Spain
    *Email: [email protected]
  • Josep M. Luis*
    Josep M. Luis
    Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, 17003 Girona, Catalonia, Spain
    *Email: [email protected]
  • , and 
  • Eduard Matito*
    Eduard Matito
    Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain
    Ikerbasque Foundation for Science, Plaza Euskadi 5, 48009 Bilbao, Euskadi, Spain
    *Email: [email protected]
Cite this: J. Phys. Chem. A 2021, 125, 22, 4819–4835
Publication Date (Web):May 26, 2021
https://doi.org/10.1021/acs.jpca.1c02760
Copyright © 2021 American Chemical Society

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    Abstract

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    Electrides are very peculiar ionic compounds where electrons occupy the anionic positions. In a crystal lattice, these isolated electrons often form channels or surfaces, furnishing electrides with many traits with promising technological applications. Despite their huge potential, thus far, only a few stable electrides have been produced because of the intricate synthesis they entail. Due to the difficulty in assessing the presence of isolated electrons, the characterization of electrides also poses some serious challenges. In fact, their properties are expected to depend on the arrangement of these electrons in the molecule. Among the criteria that we can use to characterize electrides, the presence of a non-nuclear attractor (NNA) of the electron density is both the rarest and the most salient feature. Therefore, a correct description of the NNA is crucial to determine the properties of electrides. In this paper, we analyze the NNA and the surrounding region of nine molecular electrides to determine the number of isolated electrons held in the electride. We have seen that the correct description of a molecular electride hinges on the electronic structure method employed for the analyses. In particular, one should employ a basis set with sufficient flexibility to describe the region close to the NNA and a density functional approximation that does not suffer from large delocalization errors. Finally, we have classified these nine molecular electrides according to the most likely number of electrons that we can find in the NNA. We believe this classification highlights the strength of the electride character and will prove useful in designing new electrides.

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpca.1c02760.

    • Calculated static NLOPs of TCNENa3 and TCNENa4(II), results obtained with the MN15 density functional approximation, and correlation plots between various descriptors of the NNA character (PDF)

    • Cartesian coordinates of all the molecules (optimized at the CAM-B3LYP/ma-TZVP level of theory) (XYZ)

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    Cited By

    This article is cited by 6 publications.

    1. Craig S. Day, Cuong Dat Do, Carlota Odena, Jordi Benet-Buchholz, Liang Xu, Cina Foroutan-Nejad, Kathrin H. Hopmann, Ruben Martin. Room-Temperature-Stable Magnesium Electride via Ni(II) Reduction. Journal of the American Chemical Society 2022, 144 (29) , 13109-13117. https://doi.org/10.1021/jacs.2c01807
    2. José Manuel Guevara-Vela, Arturo Sauza-de la Vega, Miguel Gallegos, Ángel Martín Pendás, Tomas Rocha-Rinza. Wave function analyses of scandium-doped aluminium clusters, AlnSc ( n = 1–24), and their CO 2 fixation abilities. Physical Chemistry Chemical Physics 2023, 25 (28) , 18854-18865. https://doi.org/10.1039/D3CP01730C
    3. Irene Casademont‐Reig, Tatiana Woller, Victor García, Julia Contreras‐García, William Tiznado, Miquel Torrent‐Sucarrat, Eduard Matito, Mercedes Alonso. Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins. Chemistry – A European Journal 2023, 29 (6) https://doi.org/10.1002/chem.202202264
    4. Ranajit Saha, Prasenjit Das. Molecular electrides: An overview of their structure, bonding, and reactivity. 2023, 275-295. https://doi.org/10.1016/B978-0-12-822943-9.00018-8
    5. Ranajit Saha, Prasenjit Das, Pratim Kumar Chattaraj. Molecular Electrides: An In Silico Perspective. ChemPhysChem 2022, 23 (23) https://doi.org/10.1002/cphc.202200329
    6. Carmelo Naim, Frédéric Castet, Eduard Matito. Impact of van der Waals interactions on the structural and nonlinear optical properties of azobenzene switches. Physical Chemistry Chemical Physics 2021, 23 (37) , 21227-21239. https://doi.org/10.1039/D1CP02500G

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