info:eu-repo/semantics/article
Vibrational study of S(-) and R(+) forms of analgesic camphor combining DFT calculations with normal internal coordinates and SQMFF methodology
Fecha
2020-09Registro en:
Ruiz Hidalgo, José; Brandan, Silvia Antonia; Vibrational study of S(-) and R(+) forms of analgesic camphor combining DFT calculations with normal internal coordinates and SQMFF methodology; University of Mohammed Premier. Faculty of Science. Laboratory of Applied Chemistry & Environment; Journal of Materials and Environmental Science; 11; 9; 9-2020; 1512-1530
2028-2508
CONICET Digital
CONICET
Autor
Ruiz Hidalgo, José
Brandan, Silvia Antonia
Resumen
B3LYP/6-311++G** calculations were performed to study structures and vibrationalproperties of Cis S(-) and R(+) forms of camphor. Comparisons between calculatedgeometrical parameters of both forms of Camphor in gas phase and aqueous solutionshow very good concordances with the experimental ones corresponding to (+)-3-bromocamphor. NBO calculations predict only →*, →* and n→* interactions althougth the expected n→* transitions due to ketone groups C=O were no predicted. Gap and electrophilicity index (ω) values of both forms of camphor are close to the valueobserved in antiviral thymidine. Such observations could be explained by the proximitiesbetween the acceptor groups H bonds (C=O) and the CH3 groups present in both camphorand thymidine species. Reasonable concordances were found among the predicted 1H- and 13C-NMR, UV-visible, ECD, IR and Raman spectra with the corresponding experimental ones. Complete vibrational assignments and scaled force constants for both forms camphor are reported for first time.