Are Computational Methods Useful for Structure Elucidation of Large and Flexible Molecules? Belizentrin as a Case Study
Quantum mechanical NMR methods are progressively becoming decisive in structure elucidation. However, problems arise using low-level calculations for complex molecules, whereas methods using higher levels of theory are not practical for large molecules. This report outlines a synergistic effort employing computationally inexpensive quantum mechanical NMR calculations with conformer selection incorporating 3JHH values as a way to solve the structure of large, complex, and highly flexible molecules using readily available computational resources with belizentrin as a case study.
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| Main Authors: | , |
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| Other Authors: | |
| Format: | artículo biblioteca |
| Language: | English |
| Published: |
American Chemical Society
2021-01-15
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| Subjects: | Conformation, Molecular structure, Chemical calculations, Mathematical methods, Molecules, |
| Online Access: | http://hdl.handle.net/10261/228668 http://dx.doi.org/10.13039/501100004837 http://dx.doi.org/10.13039/501100002923 http://dx.doi.org/10.13039/100009573 http://dx.doi.org/10.13039/501100003074 |
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