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Vibrational structure of free and hydrogen bonded complexes of isoniazid: FT-IR, FT-Raman and DFT study

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Author
Akalın, Elif
Akyüz, Sevim
Type
Article
Date
2007-05-27
Language
en_US
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Abstract
The combined experimental and theoretical study on molecular vibrations of isoniazid (INH) were reported by using density functional (DFT) method to determine the geometric and vibrational characteristics of INH with the B3LYP/6-31++G(d,p) basis set. Anharmonic corrections to the wavenumbers were done and the results led to a good overall agreement with the observed wavenumbers. A complete assignment of the fundamentals was proposed based on the total energy distribution (TED) calculation. The calculated harmonic wavenumbers were also scaled by a single scaling factor (0.974) however the calculated anharmonic wavenumbers were shown to be superior to the scaled wavenumbers in being much closer to the observed wavenumbers in amount. To investigate the hydrogen bonding interactions of INH, hydrogen bonded complexes of the molecule (H2OINH) were studied, again using DFT method with B3LYP/6-31++G(d,p) basis set both at harmonic and anharmonic levels. To see the solvent effect on the free INH molecule, another calculation was done using DFT/B3LYP/6-31++G(d,p) in connection with PCM (Polarizable Continuum Model – water chosen as the solvent).
Subject
Isoniazid
Isonicotinic acid hydrazide
Density functional theory
Infrared and Raman spectra
Water complex
Antituberculosis drug
URI
https://doi.org/10.1016/j.molstruc.2006.12.056
https://hdl.handle.net/11413/2615
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  • Makaleler / Articles [293]

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İstanbul Kültür University

Hakkında |Politika | Kütüphane | İletişim | Send Feedback | Admin

Istanbul Kültür University, Ataköy Campus E5 Karayolu Üzeri Bakırköy 34158, İstanbul / TURKEY
Copyright © İstanbul Kültür University

Creative Commons Lisansı
IKU Institutional Repository, Creative Commons Alıntı-GayriTicari-Türetilemez 4.0 Uluslararası Lisansı ile lisanslanmıştır.

Designed by  UNIREPOS