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Journal
2012 | 10 | 2 | 395-406
Article title

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

Content
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Languages of publication
EN
Abstracts
EN
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. [...]
Publisher
Journal
Year
Volume
10
Issue
2
Pages
395-406
Physical description
Dates
published
1 - 4 - 2012
online
29 - 1 - 2012
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-011-0162-z
Identifiers
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