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- W2018567644 abstract "Gradient-corrected density functional theory calculations have resulted in geometry-optimized structures for a series of six large dirhodium complexes that are important synthetic intermediates in the weak-link synthetic approach. Analysis of these computed structures and their electronic makeup (including natural localized molecular orbital (NLMO) bond order analysis, natural population analysis (NPA) atomic charges, atoms-in-molecules (AIM) calculations, single-point energy analysis, and calculated vibrational frequency analysis) has provided insight into subtle secondary ligand−ligand effects, which lead to product selection in the first step of this synthetic strategy toward supramolecular coordination complexes." @default.
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- W2018567644 date "2003-03-25" @default.
- W2018567644 modified "2023-09-27" @default.
- W2018567644 title "The Weak-Link Approach: Quantum Chemical Studies of the Key Binuclear Synthetic Intermediates" @default.
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- W2018567644 doi "https://doi.org/10.1021/jp022071l" @default.
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