Are Computational Methods Useful for Structure Elucidation of Large and Flexible Molecules? Belizentrin as a Case Study

HERNÁNDEZ DARANAS, A.*; SAROTTI, A.M.*

ORGANIC LETTERS

AMER CHEMICAL SOC

Lugar: Washington; Año: 2021 vol. 23 p. 503 - 507

1523-7060

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 casestudy