| Yazarlar |
Seda Sagdinc
|
Prof. Dr. Fatma KANDEMİRLİ
Kocaeli Üniversitesi, Türkiye |
|
Sevgi B Haman
|
| 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. © 2006 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| DFT and HF calculations | IR spectra | Sertraline hydrochloride |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Dergi ISSN | 1386-1425 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 02-2007 |
| Cilt No | 66 |
| Sayı | 2 |
| Sayfalar | 405 / 412 |
| Doi Numarası | 10.1016/j.saa.2006.03.013 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S138614250600182X |
