Ab initio and density functional computations of the vibrational spectrum molecular geometry and some molecular properties of the antidepressant drug sertraline Zoloft hydrochloride
Yazarlar (3)
Seda Sagdinc
Kocaeli Üniversitesi, Türkiye
Kocaeli Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kocaeli Üniversitesi, Türkiye
Sevgi Haman Bayari Hacettepe Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy | ||
| Dergi ISSN | 1386-1425 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2007 |
| Cilt / Sayı / Sayfa | 66 / 2 / 405–412 | DOI | 10.1016/j.saa.2006.03.013 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S138614250600182X | ||
| UAK Araştırma Alanları |
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| Özet |
| Sertraline hydrochloride is a highly potent and selective inhibitor of serotonin (5HT). It is a basic compound of pharmaceutical application for antidepressant treatment (brand name: Zoloft). Ab initio and density functional computations of the vibrational (IR) spectrum, the molecular geometry, the atomic charges and polarizabilities were carried out. The infrared spectrum of sertraline is recorded in the solid state. The observed IR wave numbers were analysed in light of the computed vibrational spectrum. On the basis of the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes are examined. The X-ray geometry and experimental frequencies are compared with the results of our theoretical calculations. |
| Anahtar Kelimeler |
| DFT and HF calculations | IR spectra | Sertraline hydrochloride |