Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation

Journal of Chemical Information and Modeling 2026

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Authors: Iván Cortés, Cristina Cuadrado, J. G. GAVIN, Marı́a M. Zanardi, Antonio Hernández Daranas, Ariel M. Sarotti
DOI: 10.1021/acs.jcim.5c02506
Cited by: 3
References: 49

Abstract

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 1 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.

Fields of Study & Subjects

Molecular spectroscopy and chirality Advanced NMR Techniques and Applications NMR spectroscopy and applications

Publication details

Journal / source
Journal of Chemical Information and Modeling
Publisher
American Chemical Society (ACS)
Volume
66
Issue
3
Pages
1652–1660
Publication date
20 January 2026
Language
EN