A combined study on structures and vibrational spectra of the antiviral rimantadine using SQMFF and DFT calculations.

ABSTRACT: In this research, a combined study on structures and vibrational spectra of antiviral rimantadine have been performed using hybrid B3LYP/6-311++G∗∗ calculations and the scaled quantum force field (SQMFF) procedure. Harmonic force fields and scaled force constants of Free Base (FB), Cationic (CA) and Hydrochloride (HCl) species derived from the antiviral rimantadine have been calculated in gas phase and in aqueous solution using normal internal coordinates and scaling factors. Good correlations were acquired comparing the theoretical IR, Raman, ¹H- ¹³C-NMR and UV spectra of three species with the analogous experimental ones, suggesting probably, the presence of all them in both phases. The main force constants of three species have evidenced lower values than the corre

SUBMITTER: Iramain MA 

PROVIDER: S-EPMC9396557 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature