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Czasopismo
2012 | 10 | 2 | 395-406
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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. [...]
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Wydawca

Czasopismo
Rocznik
Tom
10
Numer
2
Strony
395-406
Opis fizyczny
Daty
wydano
2012-04-01
online
2012-01-29
Twórcy
autor
  • Faculty of Arts and Science, Physics Department, Gazi University, 06500, Teknikokullar, Ankara, Turkey
  • Faculty of Education, Physics Department, Hacettepe University, 06800, Beytepe, Ankara, Turkey, bayari@hacettepe.edu.tr
  • Faculty of Arts and Science, Physics Department, Gazi University, 06500, Teknikokullar, Ankara, Turkey
  • Arts and Science Faculty, Physics Department, Aksaray University, 68100, Aksaray, Turkey
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-011-0162-z
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