Molecule and Radical Structures of Isobutyronitrile

DERELİ Ö., ERDOĞDU Y., Ates L., Karakas Sarikaya E., Ozturan F. P.

GAZI UNIVERSITY JOURNAL OF SCIENCE, cilt.30, sa.1, ss.161-165, 2017 (ESCI) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 30 Sayı: 1
  • Basım Tarihi: 2017
  • Dergi Adı: GAZI UNIVERSITY JOURNAL OF SCIENCE
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.161-165
  • Gazi Üniversitesi Adresli: Evet

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.