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Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest

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Abstract

Context

Herein, we compare and contrast the dual roles of Cun clusters (n = 3, 5, and 7 atoms) in scavenging or generating RO• free radicals from ROH at the theoretical levels (where R = H, methyl, ethyl, n-propyl, i-propyl, n-butyl, t-butyl, and phenyl). This investigation is performed in water media to mimic the actual environment in the biological system. In the presence of the Cun clusters, bond dissociation energy (BDE) of RO–H and R–OH is reduced. This is clear evidence for the increased possibility of both the RO–H and R–OH bonds breakage and scavenging of RO• radicals. The nature of anchoring bonds responsible for the interaction of Cun clusters with ROH and RO• are interpreted using the quantum theory of atoms in molecules (QTAIM) and the natural bond orbital (NBO) analysis. The DFT results indicate that the O•⋅⋅⋅•Cu bond is stronger and has more covalent character in RO•⋅⋅⋅•Cun radical complexes than in ROH⋅⋅⋅•Cun. Therefore, the interactions of Cun clusters with RO• radicals (antioxidant) are more pronounced than their interactions with ROH non-radicals (pro-oxidant).

Methods

The GAMESS software package was utilized in this paper. The B3LYP and M06 functions with the 6–311 +  + G(d,p), and LANL2DZ/SDD basis sets was used to perform the important geometrical parameters of RO•⋅⋅⋅•Cun and ROH⋅⋅⋅•Cun, binding energy (Eb), and bond dissociation energy (BDE).

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Data availability

No datasets were generated or analysed during the current study.

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Acknowledgements

The support from Tarbiat Modares University (TMU) is gratefully acknowledged.

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  1. Department of Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran

    Batoul Alipour & Mohamad Zaman Kassaee

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  1. Batoul Alipour
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Batoul Alipour wrote the main manuscript text and has done the calculations, Tables, etc. Mohamad Zaman Kassaee is the corresponding author and wrote the main manuscript text.

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Correspondence to Mohamad Zaman Kassaee.

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Alipour, B., Kassaee, M.Z. Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest. J Mol Model 30, 132 (2024). https://doi.org/10.1007/s00894-024-05933-0

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