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• W2897734388 abstract "Recently, the T–Hg(ii)2–A base pair containing two equivalents of Hg(ii) has been prepared and characterized experimentally, which implies that there might exist considerable stable metal-mediated base pairs holding two neighbouring metal centers. Here we report a quantum chemical study on geometries, electronic structures, and bonding of various G2Cu24+ (G = guanine) isomers including one di-copper(i) unit. Different density functional methods [Becke 3-parameter-Lee-Yang-Parr, Perdew−Becke−Ernzerhof, Becke−Perdew, Density Functional Theory with Dispersion Corrections (DFT-D)] assign ambiguous relative energies to these isomers with the singlet and triplet states. High-level ab initio [domain-based local pair natural orbital (DLPNO) coupled-cluster with single and double excitations and DLPNO-coupled-cluster with single, double, and perturbative triple excitations] calculations confirm that the lowest-lying isomer of the G2Cu24+ ion has C2h symmetry with the singlet state and is comparable to the singly and doubly charged homologues (G2Cu2+ and G2Cu22+). The extended transition state (ETS)-natural orbitals for the chemical valence (ETS-NOCV) calculations point out that it has larger instantaneous interaction energy and bond dissociation energy than the corresponding singly and doubly charged complexes due to its relatively stronger attractive energies and weaker Pauli repulsion. The orbital interactions in the quadruply charged cluster chiefly come from Cu24+ ← G⋯G π donations. The results may help the understanding of the bonding properties of other potential metal-base pair complexes with the electron transfer." @default.
• W2897734388 created "2018-10-26" @default.
• W2897734388 creator A5080584092 @default.
• W2897734388 date "2018-10-09" @default.
• W2897734388 modified "2023-09-26" @default.
• W2897734388 title "A dinuclear Cu(i)-mediated complex: Theoretical studies of the G2Cu24+ cluster ion" @default.
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• W2897734388 doi "https://doi.org/10.1063/1.5038366" @default.
• W2897734388 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30316268" @default.
• W2897734388 hasPublicationYear "2018" @default.
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