CHATTAH ANA KARINA
Congresos y reuniones científicas
Título:
Probing NMR chemical shifts in a pharmaceutical compound using ORCA Quantum Chemistry code
Autor/es:
GABRIELA GRAD; A. KARINA CHATTAH; MARIA SOLEDAD BUENO; CLAUDIA GARNERO; EDGARDO BONZI
Lugar:
Virtual
Reunión:
Workshop; 8th ORCA USER Meeting; 2022
Resumen:
Virtual presentation. By using ORCA we compute the NMR chemical shifts and IR spectra for the pharmaceutical compound oxytetracycline (OTC) in solution. OTC, an antibiotic of the tetracycline family, is a polymorphic drug that evidences erratic absorption in oral administration. After optimization, we compare with NMR experimental results.
