Theoretical Calculations of EPR Parameters of Gas Phase Hydracrylonitrile Radical
Küçük Resim Yok
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Inst Physics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 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.
Açıklama
32nd International Physics Congress of Turkish-Physical-Society (TPS) -- SEP 06-09, 2016 -- Bodrum, TURKEY
Anahtar Kelimeler
[Keyword Not Available]
Kaynak
Proceedings Of The Turkish Physical Society 32nd International Physics Congress (Tps32)
WoS Q Değeri
Scopus Q Değeri
Cilt
1815
