Yayın: Interaction Of Isoniazid With Al(OH)(3): A DFT Study
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Tarih
2010-05
Yazarlar
Akalın, Elif
Akyüz, Sevim
Akyüz, Tanıl
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayımcı
Asian Journal Of Chemistry, 11/100 Rajendra Nagar, Sector 3,, Sahibabad 201 005, Ghaziabad, india
Özet
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.
Açıklama
Anahtar kelimeler
Density functional theory, Isoniazid, Isoniazid complex, Aluminium hydroxide, spectra, complexes, raman, Yoğunluk fonksiyonel teorisi, Alüminyum hidroksid, kompleksler, raman