Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
收藏Figshare2026-01-20 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Solvent_Matters_Bridging_Theory_and_Experiment_in_Quantum-Mechanical_NMR_Structural_Elucidation/31102364
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资源简介：
Quantum-mechanical NMR (QM-NMR) is widely used in structure elucidation. A long-sought holey grail in this field is solving structures from a simple 1H NMR spectrum with AI-driven workflows. Yet, solvent effects on chemical shifts, though long recognized, remain overlooked. We show in a theory–experiment study that implicit solvation models miss solvent-induced variations and introduce a Python tool to quantify solvent sensitivity, aiding more reliable QM-NMR structural assignments.
创建时间：
2026-01-20
