Se investigó el espectro electrónico vertical de la oxoglaucina utilizando el método de interacción de configuraciones multi-referencial (DFT/MRCI). Se analizó el efecto de los grupos metilo y metoxilo sobre la geometría y la distribución energética de los estados excitados de ba...
Autor(es): Markus Hans oliver Doerr. Martha Cecilia Daza.
Classical molecular dynamics (MD) simulations and combined quantum mechanics/molecular mechanics (QM/MM) calculations were used to investigate the origin of the enantioselectivity of the Candida antarctica lipase B (CalB) catalyzed O-acetylation of (R,S)-propranolol. The reaction...
Autor(es): Martha Cecilia Daza. Markus Hans oliver Doerr.
While the optical spectra of the acene series up to pentacene provide textbook examples for the annulation principle, the spectra of the larger members are much less understood. The present work provides an investigation of the optically allowed excited states of the acene series...
Autor(es): Markus Hans oliver Doerr.
Candida antarctica lipase B (CalB) displays moderate enantioselectivity when it catalyzes the acetylation of (R,S)-propranolol, favoring the faster transformation of the R-propranolol. With the aim to better understand the enantioselectivity of this reaction, we have performed a ...
Autor(es): Martha Cecilia Daza. Markus Hans oliver Doerr.