E. Sarıkaya, Ö. Dereli
Feb 17, 2017
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Abstract
As 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 with 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.