Structural and vibrational spectroscopic elucidation of sulpiride in solid state
Serda Kecel-Gunduz1, Sefa Celik, Aysen E Ozel
1a Science Faculty, Physics Department , Istanbul University , Vezneciler 34134 , Istanbul , Turkey.
Journal of Biomolecular Structure & Dynamics
|January 17, 2014
Summary
This study investigates the structure and vibrational properties of the antipsychotic drug sulpiride using computational methods. It details the stable monomer and dimer forms, providing insights into its electronic behavior and spectral characteristics for clinical applications.
Area of Science:
- Computational Chemistry
- Molecular Modeling
- Spectroscopy
Background:
- Sulpiride is a widely used neuroleptic and antipsychotic medication.
- Understanding its conformational and vibrational behavior is crucial for its clinical application in treating schizophrenia and depressive disorders.
Purpose of the Study:
- To investigate the conformational and vibrational properties of monomeric and dimeric sulpiride.
- To determine the stable molecular geometries and electronic structures.
- To analyze the vibrational spectra and electronic properties for a comprehensive understanding of the molecule.
Main Methods:
- Density Functional Theory (DFT) calculations using the B3LYP/6-31 G(d,p) method.
- Conformational analysis via torsion potential energy surface scans.
- Geometry optimization and vibrational wavenumber calculations.
- Experimental recording and assignment of Raman and IR spectra.
- Natural Bond Orbital (NBO) analysis and calculation of hyperpolarizability.
Main Results:
- Identified stable monomer and three low-energy dimer conformations of sulpiride.
- Calculated vibrational wavenumbers and assigned Raman and IR spectral bands.
- Elucidated electron delocalization and charge transfer within the molecule using NBO analysis.
- Determined the first-order hyperpolarizability and related properties.
Conclusions:
- The study provides a detailed theoretical and experimental characterization of sulpiride's molecular structure and vibrational spectra.
- Computational insights support the understanding of sulpiride's behavior in different forms.
- The findings contribute to the scientific knowledge base for this important antipsychotic drug.
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