title: Ab initio and density functional computations of the vibrational spectrum, molecular geometry and some molecular properties of the antidepressant drug sertraline (Zoloft) hydrochloride.
abstract: 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.
authors.affiliation: Department of Physics, Faculty of Science, Kocaeli University, Kocaeli, Turkey.
authors.forename: Seda
authors.initials: S
authors.lastname: Sagdinc
authors.forename: Fatma
authors.initials: F
authors.lastname: Kandemirli
authors.forename: Sevgi Haman
authors.initials: SH
authors.lastname: Bayari
mesh_terms: D000928:Antidepressive Agents / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure; D020280:Sertraline / Q000737:chemistry*; D013055:Spectrophotometry, Infrared
chemical_list: D000928:Antidepressive Agents; D020280:Sertraline