Molecule and Radical Structures of Isobutyronitrile
Küçük Resim Yok
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi Univ
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Molecule and radical structures of Isobutyronitrile were studied by DFT computations. Results of conformational analysis performed by combination of molecular mechanic and B3LYP/6-311++G(d, p) methods showed that isobutyronitrile inelastic molecule which has only one conformer. Using this structure, radical structure was investigated. Possible radicals were modelled and the experimental Electron Paramagnetic Resonance parameters were calculated. The calculated parameters obtained from B3LYP/TZVP computations were compared with the experimental counterparts which were taken from literature. Determined Molecule and Radical structures were given in this study.
Açıklama
Anahtar Kelimeler
Isobutyronitrile, Molecular Structure, Radical Structure, Dft Computations, Epr Parameters
Kaynak
Gazi University Journal Of Science
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
30
Sayı
1
