Conformational, IR, NMR, and EPR analysis of ifosfamide by density functional theory calculation

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dc.contributor.authorOsmanoglu, Yunus Emre
dc.contributor.authorTokatli, Ahmet
dc.contributor.authorSutcu, Kerem
dc.contributor.authorOsmanoglu, Semsettin
dc.contributor.authorUcun, Fatih
dc.date.accessioned2024-04-24T16:01:57Z
dc.date.available2024-04-24T16:01:57Z
dc.date.issued2017
dc.departmentDicle Üniversitesien_US
dc.description.abstractThe optimized molecular structure, vibrational frequencies, H-1 and C-13 NMR chemical shifts, and EPR hyperfine splittings of 3-(2-chloroethyl)-2-[(2-chloroethyl) amino] tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide (ifosfamide) have been investigated using density functional theory (B3LYP) method with 6-31+G(d, p) basis set for the first time. The calculated optimized geometric parameters (bond lengths and bond angles), vibrational frequencies, NMR chemical shifts, and EPR hyperfine splittings were seen to be in a well agreement with the corresponding experimental data. The experimentalEPRspectrumof themoleculewas recorded after c-irradiation. From the comparison of the calculated and experimental results the formed radical was attributed to a carbon atom-centered radical occurred upon the loss of a chlorine atom due to breakage of the weak C-Cl bonds. So we mentioned that the free electron is transferred to a carbon atom through intramolecular rearrangement while the molecular charge changes to neutral situation, giving NHC alpha H2C beta H2 radical.en_US
dc.identifier.doi10.1007/s00706-016-1824-5
dc.identifier.endpage236en_US
dc.identifier.issn0026-9247
dc.identifier.issn1434-4475
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-84984783462
dc.identifier.scopusqualityQ2
dc.identifier.startpage227en_US
dc.identifier.urihttps://doi.org/10.1007/s00706-016-1824-5
dc.identifier.urihttps://hdl.handle.net/11468/14529
dc.identifier.volume148en_US
dc.identifier.wosWOS:000396527800006
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoenen_US
dc.publisherSpringer Wienen_US
dc.relation.ispartofMonatshefte Fur Chemie
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectIfosfamideen_US
dc.subjectIr Spectroscopyen_US
dc.subjectEpr Spectroscopyen_US
dc.subjectNmr Spectroscopyen_US
dc.subjectDensity Functional Theoryen_US
dc.titleConformational, IR, NMR, and EPR analysis of ifosfamide by density functional theory calculationen_US
dc.titleConformational, IR, NMR, and EPR analysis of ifosfamide by density functional theory calculation
dc.typeArticleen_US

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