View in EDS

Stability Analysis of Pyridine Complexes with Homo‐ and Heterometallic (Cu, Ag, Au) Dimers: A Perspective From SAPT.

Saved in:
Bibliographic Details
Title: Stability Analysis of Pyridine Complexes with Homo‐ and Heterometallic (Cu, Ag, Au) Dimers: A Perspective From SAPT.
Authors: Morera‐Boado, Cercis1 (AUTHOR) cercis.morerab@docentes.uaem.edu.mx, Seuret‐Hernández, Halis Yenis2 (AUTHOR)
Source: International Journal of Quantum Chemistry. 9/5/2025, Vol. 125 Issue 17, p1-14. 14p.
Subjects: Precious metals, SERS spectroscopy, Bond energy (Chemistry), Coordination compounds, Metal complexes, Equilibrium, Intermolecular forces
Abstract: Metal–ligand interactions, particularly those involving noble metals, have not been extensively studied using energy decomposition analysis frameworks. Noble metals—Pyridine (Py) interactions are very interesting since this ligand has been used as a probe to sense metal nanoparticles' activity and optical properties. Understanding the nature of Cu, Ag, and Au interactions with Py is especially relevant for spectroscopic applications, such as Surface‐Enhanced Raman Spectroscopy, where metal–ligand interactions play a critical role in signal enhancement and selectivity. This work uses a simple model of homometallic and heterometallic noble metal dimers in interaction with Py, and with supermolecular and SAPT schemes, we evaluate the strength of the XCu, XAg, and XAu–Py (XCu, Ag, Au) interactions. The potential energy surface across metal–Py distances was obtained using the PBE0, SAPT2+(CCD)δMP2, SAPT2+(CCD)δMP2 and SAPT2+(3)(CCD)δMP2 methods and was systematically compared against reference data obtained at the CCSD(T) level of theory. No single SAPT method universally reproduces the high‐level CCSD(T) reference interaction energies across all metal–Py complexes analyzed. The bonding in XCu–Py complexes exhibits a predominantly electrostatic character, for which SAPT2+(CCD)δMP2 yields excellent agreement with CCSD(T) data. In contrast, accurate modeling of XAu–Py interactions requires an appropriate description of dispersion forces, making dispersion‐inclusive SAPT variants: SAPT2+(3)δMP2, SAPT2+(3)(CCD)δMP2, essential. XAg–Py complexes exhibit intermediate behavior between the two extremes. The most stabilized metal–Py interactions correspond to those exhibiting the largest induction energy contributions. Furthermore, the extent of orbital overlaps at equilibrium structures may significantly influence overall stability. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 187780662
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Stability Analysis of Pyridine Complexes with Homo‐ and Heterometallic (Cu, Ag, Au) Dimers: A Perspective From SAPT.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Morera‐Boado%2C+Cercis%22">Morera‐Boado, Cercis</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> cercis.morerab@docentes.uaem.edu.mx</i><br /><searchLink fieldCode="AR" term="%22Seuret‐Hernández%2C+Halis+Yenis%22">Seuret‐Hernández, Halis Yenis</searchLink><relatesTo>2</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Quantum+Chemistry%22">International Journal of Quantum Chemistry</searchLink>. 9/5/2025, Vol. 125 Issue 17, p1-14. 14p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Precious+metals%22">Precious metals</searchLink><br /><searchLink fieldCode="DE" term="%22SERS+spectroscopy%22">SERS spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Bond+energy+%28Chemistry%29%22">Bond energy (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Coordination+compounds%22">Coordination compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+complexes%22">Metal complexes</searchLink><br /><searchLink fieldCode="DE" term="%22Equilibrium%22">Equilibrium</searchLink><br /><searchLink fieldCode="DE" term="%22Intermolecular+forces%22">Intermolecular forces</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Metal–ligand interactions, particularly those involving noble metals, have not been extensively studied using energy decomposition analysis frameworks. Noble metals—Pyridine (Py) interactions are very interesting since this ligand has been used as a probe to sense metal nanoparticles' activity and optical properties. Understanding the nature of Cu, Ag, and Au interactions with Py is especially relevant for spectroscopic applications, such as Surface‐Enhanced Raman Spectroscopy, where metal–ligand interactions play a critical role in signal enhancement and selectivity. This work uses a simple model of homometallic and heterometallic noble metal dimers in interaction with Py, and with supermolecular and SAPT schemes, we evaluate the strength of the XCu, XAg, and XAu–Py (XCu, Ag, Au) interactions. The potential energy surface across metal–Py distances was obtained using the PBE0, SAPT2+(CCD)δMP2, SAPT2+(CCD)δMP2 and SAPT2+(3)(CCD)δMP2 methods and was systematically compared against reference data obtained at the CCSD(T) level of theory. No single SAPT method universally reproduces the high‐level CCSD(T) reference interaction energies across all metal–Py complexes analyzed. The bonding in XCu–Py complexes exhibits a predominantly electrostatic character, for which SAPT2+(CCD)δMP2 yields excellent agreement with CCSD(T) data. In contrast, accurate modeling of XAu–Py interactions requires an appropriate description of dispersion forces, making dispersion‐inclusive SAPT variants: SAPT2+(3)δMP2, SAPT2+(3)(CCD)δMP2, essential. XAg–Py complexes exhibit intermediate behavior between the two extremes. The most stabilized metal–Py interactions correspond to those exhibiting the largest induction energy contributions. Furthermore, the extent of orbital overlaps at equilibrium structures may significantly influence overall stability. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=187780662
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1002/qua.70105
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 14
        StartPage: 1
    Subjects:
      – SubjectFull: Precious metals
        Type: general
      – SubjectFull: SERS spectroscopy
        Type: general
      – SubjectFull: Bond energy (Chemistry)
        Type: general
      – SubjectFull: Coordination compounds
        Type: general
      – SubjectFull: Metal complexes
        Type: general
      – SubjectFull: Equilibrium
        Type: general
      – SubjectFull: Intermolecular forces
        Type: general
    Titles:
      – TitleFull: Stability Analysis of Pyridine Complexes with Homo‐ and Heterometallic (Cu, Ag, Au) Dimers: A Perspective From SAPT.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Morera‐Boado, Cercis
      – PersonEntity:
          Name:
            NameFull: Seuret‐Hernández, Halis Yenis
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 05
              M: 09
              Text: 9/5/2025
              Type: published
              Y: 2025
          Identifiers:
            – Type: issn-print
              Value: 00207608
          Numbering:
            – Type: volume
              Value: 125
            – Type: issue
              Value: 17
          Titles:
            – TitleFull: International Journal of Quantum Chemistry
              Type: main
ResultId 1