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Ab Initio and Density Functional Computations of the Vibrational Spectrum, Molecular Geometry and Some Molecular Properties of the Antidepressant Drug Sertraline (Zoloft) Hydrochloride

Ab Initio and Density Functional Computations of the Vibrational Spectrum, Molecular Geometry and Some Molecular Properties of the Antidepressant Drug Sertraline (Zoloft) Hydrochloride

Seda Sagdinc, Fatma Kandemirli, Sevgi Haman Bayari

Spectrochim Acta A Mol Biomol Spectrosc. 2007 Feb;66(2):405-12.

PMID: 16843710

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP79617995	Sertraline hydrochloride Related Compound A		79617-99-5	Price

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