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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]
Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Label: Title
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  Data: Theoretical analysis of the Lewis acidity of transition metal-based complexes: [Cu(OTeF<subscript>5</subscript>)<subscript>3</subscript>], [Ag(OTeF<subscript>5</subscript>)<subscript>3</subscript>] and [Au(OTeF<subscript>5</subscript>)<subscript>3</subscript>].
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  Data: <searchLink fieldCode="AR" term="%22Rohlan%2C+Vinita%22">Rohlan, Vinita</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Nanda%2C+Preeti%22">Nanda, Preeti</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tukur%2C+Badiya%22">Tukur, Badiya</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ranjan%2C+Prabhat%22">Ranjan, Prabhat</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> prabhat23887@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Chakraborty%2C+Tanmoy%22">Chakraborty, Tanmoy</searchLink><relatesTo>5</relatesTo> (AUTHOR)<i> tanmoychem@gmail.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. Mar2026, Vol. 124 Issue 5, p1-11. 11p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Lewis+acidity%22">Lewis acidity</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metal+complexes%22">Transition metal complexes</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Orbital+interaction%22">Orbital interaction</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1080/00268976.2025.2532695
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      – Code: eng
        Text: English
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        PageCount: 11
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    Subjects:
      – SubjectFull: Lewis acidity
        Type: general
      – SubjectFull: Transition metal complexes
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Orbital interaction
        Type: general
    Titles:
      – TitleFull: 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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            NameFull: Rohlan, Vinita
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            NameFull: Nanda, Preeti
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            NameFull: Ranjan, Prabhat
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            – D: 01
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              Text: Mar2026
              Type: published
              Y: 2026
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              Value: 124
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