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Open Chemistry

formerly Central European Journal of Chemistry

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Volume 10, Issue 2

Issues

Volume 13 (2015)

Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra

U. Başköse / Sevgi Bayarı / Semran Sağlam / Hacı Özışık
Published Online: 2012-01-29 | DOI: https://doi.org/10.2478/s11532-011-0162-z

Abstract

The conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6–31++G (d,p) basis set. A single point energy calculations based on the B3LYP optimized geometries were also performed at MP2/6-31++G (d, p) level. The vibrational frequencies of the most stable conformer of rasagiline was calculated at the B3LYP level and vibrational assignments were made for normal modes on the basis of scaled quantum mechanical force field (SQM) method. The influence of mesylate and ethanedisulfonate salts on the geometry of rasagiline free base and its normal modes are also discussed.

Keywords: Rasagiline; Conformational analysis; Rasagiline salts; DFT; Infrared

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About the article

Published Online: 2012-01-29

Published in Print: 2012-04-01


Citation Information: Open Chemistry, Volume 10, Issue 2, Pages 395–406, ISSN (Online) 2391-5420, DOI: https://doi.org/10.2478/s11532-011-0162-z.

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© 2012 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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