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dc.contributor.authorAkyuz, S.
dc.contributor.authorAkalin, Elif
dc.contributor.authorAkyuz, T.
dc.date.accessioned2021-03-05T15:20:00Z
dc.date.available2021-03-05T15:20:00Z
dc.identifier.citationAkalin E., Akyuz S., Akyuz T., "Interaction of Isoniazid with Al(OH)(3): A DFT Study", ASIAN JOURNAL OF CHEMISTRY, cilt.22, ss.4111-4116, 2010
dc.identifier.issn0970-7077
dc.identifier.othervv_1032021
dc.identifier.otherav_bb655151-1cd1-4efc-bc62-b033bb52d6c7
dc.identifier.urihttp://hdl.handle.net/20.500.12627/124593
dc.description.abstractThe 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.
dc.language.isoeng
dc.subjectTemel Bilimler (SCI)
dc.subjectKİMYA, MULTİDİSİPLİNER
dc.subjectKimya
dc.subjectBiyokimya
dc.subjectTemel Bilimler
dc.subjectAlkoloidler
dc.titleInteraction of Isoniazid with Al(OH)(3): A DFT Study
dc.typeMakale
dc.relation.journalASIAN JOURNAL OF CHEMISTRY
dc.contributor.departmentİstanbul Üniversitesi , Fen Fakültesi , Fizik Bölümü
dc.identifier.volume22
dc.identifier.startpage4111
dc.identifier.endpage4116
dc.contributor.firstauthorID2211109


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