Response to “Comment on ‘Topological Analysis of the Electron Density in the Carbonyl Complexes M(CO)8 (M = Ca, Sr, Ba)’”

The Comment by Holzmann et al. does not properly reflect the conclusions of the original article, as shown in the current response. New calculations on the title compounds, as well as on M­(CO)2 (M = Ca, Sr, Ba) complexes with both D ∞h and C 2v symmetry, included in the current response and based n...

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Veröffentlicht in:Organometallics 2020-10, Vol.39 (19), p.3458-3460
1. Verfasser: Van der Maelen, Juan F
Format: Artikel
Sprache:eng
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Zusammenfassung:The Comment by Holzmann et al. does not properly reflect the conclusions of the original article, as shown in the current response. New calculations on the title compounds, as well as on M­(CO)2 (M = Ca, Sr, Ba) complexes with both D ∞h and C 2v symmetry, included in the current response and based not only on the Quantum Theory of Atoms in Molecules but also on the Natural Bond Orbital approach, strengthen the arguments of the original article.
ISSN:0276-7333
1520-6041
DOI:10.1021/acs.organomet.0c00523