DNA Phosphate: An Effective Catalyst for Asymmetric Ion-Pairing Catalysis in Water

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https://zenodo.org/record/14043520

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This folder contains the xTB-optimized geometries (in .xyz format) accompanying the paper "DNA Phosphate: An Effective Catalyst for Asymmetric Ion-Pairing Catalysis in Water". Where conformers occur, they are always named from the lowest single-point DFT energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ... This folder contains the following subfolders: /Fluorination/ --> xTB-optimized structures for fluorination reaction /Mannich_reaction/ --> xTB-optimized structures for Mannich reaction

创建时间：

2024-12-06