DFT, solution, and crystal conformation of eremophilanolides

Eleuterio Burgueño-Tapia, Beatriz Hernández-Carlos, Pedro Joseph-Nathan

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

15 Citas (Scopus)

Resumen

The minimum energy conformation of five eremophilanolides (1-5) from the tubercles of Psacalium paucicapitatum was calculated using density functional theory (DFT) at the B3LYP/6-31G* level. Comparison of the experimental 1H-1H coupling constant values of 1-5 with those generated employing a generalized Karplus-type relationship using dihedral angles extracted from the DFT calculation and from the crystal structures for 1 and 3-5 shows good agreement. The A ring of 1-5 adopts an almost perfect chair conformation with the Me-14 group in an axial position and the Me-15 in an equatorial position.

Idioma originalInglés
Páginas (desde-hasta)115-123
Número de páginas9
PublicaciónJournal of Molecular Structure
Volumen825
N.º1-3
DOI
EstadoPublicada - 15 dic. 2006

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