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

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

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...

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Bibliographic Details
Main Authors: Maximiliano A. Iramain, José Ruiz Hidalgo, Tom Sundius, Silvia Antonia Brandán
Format: Article
Language:English
Published: Elsevier 2022-08-01
Series:Heliyon
Subjects:
Rimantadine
Structural properties
Force fields
Vibrational analysis
DFT calculations
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844022013901

Internet

http://www.sciencedirect.com/science/article/pii/S2405844022013901

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