Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities

The Journal of Chemical Physics
G V GibbsR T Downs

Abstract

A classification of the hydrogen fluoride H-F-bonded interactions comprising a large number of molecules has been proposed by Espinosa et al. [J. Chem. Phys. 117, 5529 (2002)] based on the ratio /Vr(c)/ / Gr(c) where /Vr(c)/ is the magnitude of the local potential-energy density and Gr(c) is the local kinetic-energy density, each evaluated at a bond critical point r(c). A calculation of the ratio for the M-O bonded interactions comprising a relatively large number of oxide molecules and earth materials, together with the constraints imposed by the values of inverted Delta2rho r(c) and the local electronic energy density, Hr(c) = Gr(c) + Vr(c), in the H-F study, yielded practically the same classification for the oxides. This is true despite the different trends that hold between the bond critical point and local energy density properties with the bond lengths displayed by the H-F and M-O bonded interactions. On the basis of the ratio, Li-O, Na-O, and Mg-O bonded interactions classify as closed-shell ionic bonds, Be-O, Al-O, Si-O, B-O, and P-O interactions classify as bonds of intermediate character with the covalent character increasing from Be-O to P-O. N-O interactions classify as shared covalent bonds. C-O and S-O bonded int...Continue Reading

References

Oct 27, 2001·Acta Crystallographica. Section A, Foundations of Crystallography·A KirfelT Lippmann
Nov 1, 1939·Proceedings of the National Academy of Sciences of the United States of America·L Pauling

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Citations

Jun 2, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Jan VránaLibor Dostál
Mar 4, 2015·Chemical Communications : Chem Comm·Ralf KatherJens Beckmann
May 16, 2007·Molecular and Cellular Biology·Chara PapadakiGeorge Mavrothalassitis
Sep 17, 2008·Molecular and Cellular Biology·Tobias GollerHans-Henning Arnold
Jun 19, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Marina A KatkovaSergey Yu Ketkov
Oct 14, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Daria A LukinaIgor L Fedushkin
Mar 2, 2021·Chemistry : a European Journal·Tatyana S KoptsevaIgor L Fedushkin
Feb 17, 2011·Chemical Reviews·Sławomir Janusz Grabowski

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