Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra
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Date
2012
Journal Title
Journal ISSN
Volume Title
Publisher
Walter de Gruyter
Access Rights
info:eu-repo/semantics/openAccess
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
Description
Özışık, Hacı (Aksaray, Yazar)
Keywords
Rasagiline, Conformational Analysis, Rasagiline Salts, DFT, Infrared
Journal or Series
Central European Journal of Chemistry
WoS Q Value
N/A
Scopus Q Value
N/A
Volume
10
Issue
2
