| dc.creator |
UCUN, Fatih |
|
| dc.creator |
Sutcu, Kerem |
|
| dc.creator |
Osmanoglu, Yunus Emre |
|
| dc.creator |
TOKATLI, Ahmet |
|
| dc.creator |
Osmanoglu, Semsettin |
|
| dc.date |
2017-01-31T21:00:00Z |
|
| dc.date.accessioned |
2020-10-06T11:24:30Z |
|
| dc.date.available |
2020-10-06T11:24:30Z |
|
| dc.identifier |
d19f8112-c0c5-49d5-9446-e22375b47a94 |
|
| dc.identifier |
10.1007/s00706-016-1824-5 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/d19f8112-c0c5-49d5-9446-e22375b47a94/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/72730 |
|
| dc.description |
The 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. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Conformational, IR, NMR, and EPR analysis of ifosfamide by density functional theory calculation |
|
| dc.type |
info:eu-repo/semantics/article |
|