Karakas Sarikaya, EbruDereli, Omer2024-02-232024-02-232017978-0-7354-1483-90094-243Xhttps://doi.org/10.1063/1.4976354https://hdl.handle.net/20.500.12452/1293232nd International Physics Congress of Turkish-Physical-Society (TPS) -- SEP 06-09, 2016 -- Bodrum, TURKEYAs a result of detailed conformational search of the hydracrylonitrile, four different conformers of molecule have been obtained. For these conformations, eleven possible radicals were modelled by using density functional theory (DFT) computations vial respect to molecular structure. Electron Paramagnetic Resonance parameters of these model radicals were calculated and then they were compared with the experimental ones. Geometry optimizations of the molecule and modeled radicals were calculated by B3LYP method using 6-311++G(d,p) basis sets in gas phase.eninfo:eu-repo/semantics/closedAccess[Keyword Not Available]Conference Object18152-s2.0-85016034136WOS:00043520510001010.1063/1.4976354