Please use this identifier to cite or link to this item: doi:10.22028/D291-42426
Title: Reply to the ‘Comment on “The oxidation state in low-valent beryllium and magnesium compounds”’
Author(s): Gimferrer, Martí
Danés, Sergi
Osterkamp, Eva G. M.
Yildiz, Cem B.
Corral, Inés
Jana, Anukul
Salvador, Pedro
Andrada, Diego M.
Language: English
Title: Chemical science
Volume: 14
Issue: 2
Pages: 384-392
Publisher/Platform: RSC
Year of Publication: 2022
DDC notations: 610 Medicine and health
Publikation type: Journal Article
Abstract: A recent article by Pan and Frenking challenges our assignment of the oxidation state of low valent group 2 compounds. With this reply, we show that our assignment of Be(+2) and Mg(+2) oxidation states in Be(cAACDip)2 and Mg(cAACDip)2 is fully consistent with our data. Some of the arguments exposed by Pan and Frenking were based on visual inspection of our figures, rather than a thorough numerical analysis. We discuss with numerical proof that some of the statements made by the authors concerning our reported data are erroneous. In addition, we provide further evidence that the criterion of the lowest orbital interaction energy in the energy decomposition analysis (EDA) method is unsuitable as a general tool to assess the valence state of the fragments. Other indicators based on natural orbitals for chemical valence (NOCV) deliver a more reliable bonding picture. We also emphasize the importance of using stable wavefunctions for any kind of analysis, including EDA.
DOI of the first publication: 10.1039/D2SC05769G
URL of the first publication: https://pubs.rsc.org/en/content/articlelanding/2023/sc/d2sc05769g
Link to this record: urn:nbn:de:bsz:291--ds-424263
hdl:20.500.11880/38079
http://dx.doi.org/10.22028/D291-42426
ISSN: 2041-6520
Date of registration: 23-Jul-2024
Faculty: M - Medizinische Fakultät
Department: M - Humangenetik
Professorship: M - Keiner Professur zugeordnet
Collections:SciDok - Der Wissenschaftsserver der Universität des Saarlandes

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