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Structural and spectroscopic properties of itraconazole and ketoconazole – Experimental and theoretical studies

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cris.lastimport.scopus2024-02-12T19:48:47Z
dc.abstract.enThe paper compares the experimental FT-IR and UV–Vis spectra of itraconazole and ketoconazole with the DFT calculations using four different functionals. The highest conformity of the geometry of the optimized rotamer of itraconazole with the experimental data was obtained by applying the CAM-B3LYP/6-31G (d,p) level of theory whereas the M06L/6-31G (d,p) method was the most suitable for ketoconazole. The best compatibility between the experimental and theoretical UV spectra was observed with the use of CAM-B3LYP/6-31G (d,p) method for both conazoles. The reason for the difference in the UV–Vis spectra of itraconazole and ketoconazole was discussed on the basis of time-dependent DFT and natural bond orbital methods.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorKujawski, Jacek
dc.contributor.authorBernard, Marek K.
dc.contributor.authorKujawski, Radosław
dc.contributor.authorŻwawiak, Justyna
dc.contributor.authorRatajczak, Tomasz
dc.contributor.authorJodłowska-Siewert, Elżbieta
dc.contributor.authorCzaja, Kornelia
dc.contributor.authorDettlaff, Katarzyna
dc.date.accessioned2024-01-26T08:21:16Z
dc.date.available2024-01-26T08:21:16Z
dc.date.issued2017
dc.description.financeNie dotyczy
dc.identifier.doi10.1016/J.MOLSTRUC.2017.05.128
dc.identifier.issn0022-2860
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/120875
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Molecular Structure
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enItraconazole Ketoconazole Density functional theory Infrared spectrum Ultraviolet–visible spectrum Natural bond orbital
dc.titleStructural and spectroscopic properties of itraconazole and ketoconazole – Experimental and theoretical studies
dc.typeJournalArticle
dspace.entity.typePublication