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https://repositorio.uca.edu.ar/handle/123456789/21924| Título: | Solvent Matters: Bridging Theory and Experiment in Quantum-Mechanical NMR Structural Elucidation | Autor: | Cortés, Iván Cuadrado, Cristina Gavín, José A. Zanardi, María Marta Hernández Daranas, Antonio Sarotti, Ariel M. |
Palabras clave: | RESONANCIA MAGNETICA NUCLEAR; MECANICA CUANTICA; SOLVENTES | Fecha de publicación: | 2026 | Editorial: | American Chemical Society | Resumen: | 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. | URI: | https://repositorio.uca.edu.ar/handle/123456789/21924 | ISSN: | 1549-960X | DOI: | https://doi.org/10.1021/acs.jcim.5c02506 | Derechos: | Atribución-NoComercial-CompartirIgual 4.0 Internacional | Fuente: | Journal of Chemical Information and Modeling. 66(3), 2026 |
| Aparece en las colecciones: | Artículos |
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| Fichero | Descripción | Tamaño | Formato | |
|---|---|---|---|---|
| solvent-matters-bridging.pdf | 2,07 MB | Adobe PDF | Visualizar/Abrir |
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