Osmanoglu, Yunus EmreTokatli, AhmetSutcu, KeremOsmanoglu, SemsettinUcun, Fatih2024-04-242024-04-2420170026-92471434-4475https://doi.org/10.1007/s00706-016-1824-5https://hdl.handle.net/11468/14529The 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.eninfo:eu-repo/semantics/closedAccessIfosfamideIr SpectroscopyEpr SpectroscopyNmr SpectroscopyDensity Functional TheoryArticle1482227236WOS:0003965278000062-s2.0-8498478346210.1007/s00706-016-1824-5Q2Q3