INVESTIGADORES
VERA Domingo Mariano Adolfo
congresos y reuniones científicas
Título:
An exhaustive computational mechanistic study of the gould?jacobs type thermal cyclization using first principles methodologies
Autor/es:
IVANA MALVACIO; E. LAURA MOYANO; D. M. A. VERA
Lugar:
Carlos Paz
Reunión:
Congreso; CLAFQO-13; 2015
Resumen:
The quinolone structure has been extensively used in a variety of pharmacologically active compounds as antibacterial, anticancer and antimalarial3 among others. Since its first application in 1939, the Gould-Jacobs (G-J) reaction became one of the most common used strategies to synthesize quinolones. However, to the best of our knowledge, this complex multistep mechanism has never been study in-depth.Here we report a thorough computational mechanistic study of the G-J reaction performed using DFT and ab-initio (Coupled-Cluster) methods. The reaction between anilines (1) and diethylethoxymethylenmalonate(2) under microwave (MW) irradiation combined with Flash VacuumPyrolysis (FVP) was considered as a case study.
