Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra
| dc.contributor.author | Başköşe, U.Ceren | |
| dc.contributor.author | Haman Bayarı, Sevgi | |
| dc.contributor.author | Sağlam, Semran | |
| dc.contributor.author | Özışık, Hacı | |
| dc.date.accessioned | 2019-07-10T06:45:44Z | |
| dc.date.available | 2019-07-10T06:45:44Z | |
| dc.date.issued | 2012 | |
| dc.department | Sabire Yazıcı Fen Edebiyat Fakültesi | |
| dc.description | Özışık, Hacı (Aksaray, Yazar) | |
| dc.description.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 | |
| dc.identifier.doi | 10.2478/s11532-011-0162-z | |
| dc.identifier.endpage | 406 | en_US |
| dc.identifier.issn | 1895-1066 | |
| dc.identifier.issue | 2 | en_US |
| dc.identifier.scopusquality | N/A | |
| dc.identifier.startpage | 395 | en_US |
| dc.identifier.uri | https://dx.doi.org/ 10.2478/s11532-011-0162-z | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12451/2074 | |
| dc.identifier.volume | 10 | en_US |
| dc.identifier.wosquality | N/A | |
| dc.indekslendigikaynak | Web of Science | |
| dc.indekslendigikaynak | Scopus | |
| dc.language.iso | en | |
| dc.publisher | Walter de Gruyter | |
| dc.relation.ispartof | Central European Journal of Chemistry | |
| dc.relation.publicationcategory | Makale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.subject | Rasagiline | |
| dc.subject | Conformational Analysis | |
| dc.subject | Rasagiline Salts | |
| dc.subject | DFT | |
| dc.subject | Infrared | |
| dc.title | Theoretical investigation of the Anti-Parkinson drug rasagiline and its salts: conformations and infrared spectra | |
| dc.type | Article |
