Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation
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 <sup>1</sup>H 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.
Authors
- María Marta Zanardi (ORCID: https://orcid.org/0000-0002-7145-5358)
- J. G. GAVIN
- Iván Cortés (ORCID: https://orcid.org/0000-0002-8069-2793)
- Antonio Hernández Daranas (ORCID: https://orcid.org/0000-0001-8376-7941)
- Cristina Cuadrado (ORCID: https://orcid.org/0000-0001-9282-1575)
- Ariel M. Sarotti (ORCID: https://orcid.org/0000-0002-8151-0306)
Institutions
- Universidad de La Laguna (ES)
- Pontificia Universidad Católica Argentina (AR)
- National University of Rosario (AR)
- Instituto de Productos Naturales y Agrobiología (ES)
Publication Details
- Journal
- Journal of Chemical Information and Modeling
- Published
- 2026-01-20
- DOI
- https://doi.org/10.1021/acs.jcim.5c02506
- Citations
- 1
- Primary Topic
- Molecular spectroscopy and chirality
- Type
- article
- Field-Weighted Citation Impact
- 16.26