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Interaction Of Isoniazid With Al(OH)(3): A DFT Study

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Author
Akalın, Elif
Akyüz, Sevim
Akyüz, Tanıl
Type
Article
Date
2010-05
Language
en_US
Metadata
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Abstract
The harmonic and anharmonic vibrational wavenumbers of isoniazid (INH) interacting with Al(OH), through the ring nitrogen have been calculated by using the density functional theory (DFT) method with Becke3Lyp functional and 6-31++G(d,p) basis set, in order to investigate coordination through the ring nitrogen effects on INH vibrational wavenumbers The total energy distributions (TED) of the vibrational modes were calculated by using scaled quantum mechanical (SQM) analysis Fundamentals were characterized by their total energy distributions Coordination sensitive modes of isoniazid were determined.
Subject
Density functional theory
Isoniazid
Isoniazid complex
Aluminium hydroxide
spectra
complexes
raman
Yoğunluk fonksiyonel teorisi
Alüminyum hidroksid
kompleksler
raman
URI
http://hdl.handle.net/11413/1309
Collections
  • Makaleler / Articles [293]
  • WoS Publications [1016]

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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