A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides Hn XOH

Chemistry : a European Journal
Malte FugelSimon Grabowsky

Abstract

There is a great variety of bond analysis tools that aim to extract information on the bonding situation from the molecular wavefunction. Because none of these can fully describe bonding in all of its complexity, it is necessary to regard a balanced selection of complementary analysis methods to obtain a reliable chemical conclusion. This is, however, not a feasible approach in most studies because it is a time-consuming procedure. Therefore, we provide the first comprehensive comparison of modern bonding analysis methods to reveal their informative value. The element-oxygen bond of neutral Hn XOH model compounds (X=Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl) is investigated with a selection of different bond analysis tools, which may be assigned into three different categories: i) real space bonding indicators (quantum theory of atoms in molecules (QTAIM), the electron localizability indicator (ELI-D), and the Raub-Jansen index), ii) orbital-based descriptors (natural bond orbitals (NBO), natural resonance theory (NRT), and valence bond (VB) calculations), and iii) energy analysis methods (energy decomposition analysis (EDA) and the Q-analysis). Besides gaining a deep insight into the nature of the element-oxygen bond acr...Continue Reading

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Citations

Aug 11, 2018·Chemistry : a European Journal·Alessandro GenoniMaurizio Sironi
Jul 2, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Jonas BresienRonald Wustrack
Oct 18, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Malte FugelSimon Grabowsky
Nov 7, 2019·Acta Crystallographica. Section A, Foundations and Advances·Alessandro GenoniMaurizio Sironi
Jul 31, 2020·Physical Chemistry Chemical Physics : PCCP·Markus RohdenburgJonas Warneke
Apr 7, 2019·Proceedings of the National Academy of Sciences of the United States of America·Martin MayerJonas Warneke
Jun 30, 2019·Journal of Computational Chemistry·Juan AndrésÉmilie-Laure Zins
Aug 12, 2020·Chemistry : a European Journal·Radhika GuptaGilles Frison
Jan 28, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Francesco SessaMartin Rahm
May 12, 2021·The Journal of Physical Chemistry. a·Malte FugelSimon Grabowsky
Oct 13, 2020·The Journal of Physical Chemistry. a·Ryan C FortenberryJoseph S Francisco
Oct 21, 2021·Chemistry : a European Journal·Stefano Racioppi, Martin Rahm

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