Artículo
Are computational methods useful for structure elucidation of large and flexible molecules? Belizentrin as a case study
Fecha de publicación:
01/2021
Editorial:
American Chemical Society
Revista:
Organic Letters
ISSN:
1523-7060
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
BELIZENTRIN
,
J-DP4
,
NMR
,
STRUCTURAL ELUCIDATION
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IQUIR)
Articulos de INST.DE QUIMICA ROSARIO
Articulos de INST.DE QUIMICA ROSARIO
Citación
Hernández Daranas, Antonio; Sarotti, Ariel Marcelo; Are computational methods useful for structure elucidation of large and flexible molecules? Belizentrin as a case study; American Chemical Society; Organic Letters; 23; 2; 1-2021; 503-507
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