Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule
| Autor: | Erol Taşal, Yadigar Guelseven Sidir, Cemil Öğretir, İsa Sıdır |
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| Rok vydání: | 2012 |
| Předmět: |
Models
Molecular Rotation Surface Properties Molecular Conformation Hartree–Fock method Ab initio Vibration Piperazines Analytical Chemistry Computational chemistry Spectroscopy Fourier Transform Infrared Benzothiazoles Instrumentation HOMO/LUMO Conformational isomerism Spectroscopy Chemistry Atomic and Molecular Physics and Optics Thiazoles Molecular geometry Pharmaceutical Preparations Molecular vibration Quantum Theory Thermodynamics Physical chemistry Density functional theory Ground state |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 95:282-299 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2012.04.081 |
| Popis: | In this work, the experimental and theoretical spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule (abbreviated as 5CMOT) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state of molecule using ab initio Hartree–Fock (HF) and Density Function Theory (DFT) methods with 6-311++G(d,p), 6-31G++(d,p), 6-31G(d,p), 6-31G(d) and 6–31G basis sets. Three staggered stable conformers were observed on the torsional potential energy surfaces. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The theoretical results showed an excellent agreement with the experimental values. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. |
| Databáze: | OpenAIRE |
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