Theoretical calculation of 13C and 1H NMR of 7-methoxy-1-tetralone thiosemicarbazone and 7-methoxy-1-tetralone 4-phenyl-3-thiosemicarbazone.

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dc.contributor.authorGLINMA, BIENVENU
dc.contributor.authorKpotin, Gaston A.
dc.contributor.authorAGNIMONHAN, Finagnon H.
dc.contributor.authorGBAGUIDI, Ahokannou Fernand
dc.contributor.authorATOHOUN, YACOLÈ GUY SYLVAIN
dc.date.accessioned2026-06-02T16:06:57Z
dc.date.available2026-06-02T16:06:57Z
dc.date.issued2021
dc.description.abstractIn this work, we report the geometrical parameters and the 13C and 1H chemical shift of two thiosemicarbazones. The calculation are carried out by using DFT/6-31G(d,p) for the optimization of the geometrical parameters. The global reactivity indices are calculated for both molecule. For NMR calculation DFT method with 6-311G(d,p) and cc-PVTZ basis set and GIAO method are used. To take account the solvent the Polarizable Continuum Model (PCM) is used, but it not modify significantly the result obtained in gas phase. The results obtained are close with the experimental data. The 13C NMR is best estimated than the 1H NMR.
dc.identifier.otherBECDB-11482
dc.identifier.urihttps://dspace.uac.bj/handle/123456789/10096
dc.language.isofr
dc.relation.ispartofJournal of Scientific and Engineering Research
dc.subjectDFT
dc.subjectthiosemicarbazone
dc.subject13C NMR
dc.subject1H NMR
dc.subjectreactivity indices
dc.titleTheoretical calculation of 13C and 1H NMR of 7-methoxy-1-tetralone thiosemicarbazone and 7-methoxy-1-tetralone 4-phenyl-3-thiosemicarbazone.
dc.typeArticle

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