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Theoretical analysis of the Lewis acidity of transition metal-based complexes: [Cu(OTeF5)3], [Ag(OTeF5)3] and [Au(OTeF5)3].

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Title: Theoretical analysis of the Lewis acidity of transition metal-based complexes: [Cu(OTeF5)3], [Ag(OTeF5)3] and [Au(OTeF5)3].
Authors: Rohlan, Vinita1,2 (AUTHOR), Nanda, Preeti3 (AUTHOR), Tukur, Badiya4 (AUTHOR), Ranjan, Prabhat2 (AUTHOR) prabhat23887@gmail.com, Chakraborty, Tanmoy5 (AUTHOR) tanmoychem@gmail.com
Source: Molecular Physics. Mar2026, Vol. 124 Issue 5, p1-11. 11p.
Subjects: Lewis acidity, Transition metal complexes, Density functional theory, Orbital interaction
Abstract: In this report, we have studied the Lewis acidity of transition metal systems [Cu(OTeF5)3], [Ag(OTeF5)3] and [Au(OTeF5)3] using the Conceptual Density Functional Theory (CDFT) approach. As HOMO and LUMO are inherently negative, by considering only the magnitude of HOMO and LUMO, the result shows that [Ag(OTeF5)3] has the lowest LUMO energy, which indicates the highest Lewis acidity. Anionic states of these molecules exhibit the maximum HOMO and LUMO energy levels. Vertical electron affinity is the maximum and the minimum for [Ag(OTeF5)3] and [Cu(OTeF5)3], respectively. It indicates that [Ag(OTeF5)3] can accept electrons more easily compared to [Cu(OTeF5)3] and [Au(OTeF5)3]. The result shows that [Ag(OTeF5)3] might behave like a soft acid, whereas [Cu(OTeF5)3] and [Au(OTeF5)3] may be considered comparatively hard acids. Electronegativity of these complexes follows the order as follows: [Cu(OTeF5)3] > [Au(OTeF5)3] > [Ag(OTeF5)3]. [Ag(OTeF5)3] shows the highest electrophilicity index value, while [Cu(OTeF5)3] exhibits the least value. Thermochemical data of these complexes reveal that [Ag(OTeF5)3] has a high value of heat capacity and entropy compared to [Cu(OTeF5)3] and [Au(OTeF5)3]. However, [Ag(OTeF5)3] shows the least value of thermal energy among the studied complexes. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:In this report, we have studied the Lewis acidity of transition metal systems [Cu(OTeF5)3], [Ag(OTeF5)3] and [Au(OTeF5)3] using the Conceptual Density Functional Theory (CDFT) approach. As HOMO and LUMO are inherently negative, by considering only the magnitude of HOMO and LUMO, the result shows that [Ag(OTeF5)3] has the lowest LUMO energy, which indicates the highest Lewis acidity. Anionic states of these molecules exhibit the maximum HOMO and LUMO energy levels. Vertical electron affinity is the maximum and the minimum for [Ag(OTeF5)3] and [Cu(OTeF5)3], respectively. It indicates that [Ag(OTeF5)3] can accept electrons more easily compared to [Cu(OTeF5)3] and [Au(OTeF5)3]. The result shows that [Ag(OTeF5)3] might behave like a soft acid, whereas [Cu(OTeF5)3] and [Au(OTeF5)3] may be considered comparatively hard acids. Electronegativity of these complexes follows the order as follows: [Cu(OTeF5)3] > [Au(OTeF5)3] > [Ag(OTeF5)3]. [Ag(OTeF5)3] shows the highest electrophilicity index value, while [Cu(OTeF5)3] exhibits the least value. Thermochemical data of these complexes reveal that [Ag(OTeF5)3] has a high value of heat capacity and entropy compared to [Cu(OTeF5)3] and [Au(OTeF5)3]. However, [Ag(OTeF5)3] shows the least value of thermal energy among the studied complexes. [ABSTRACT FROM AUTHOR]
ISSN:00268976
DOI:10.1080/00268976.2025.2532695