Quantum chemical studies on acidity-basicity behaviors of some bipyridine derivatives

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Ogretir C., Ozturk I. I., TAY N. F.

ARKIVOC, ss.235-254, 2009 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası:
  • Basım Tarihi: 2009
  • Doi Numarası: 10.3998/ark.5550190.0010.e22
  • Dergi Adı: ARKIVOC
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.235-254
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

The protonation of six isomeric forms of bipyridine has been investigated by means of different quantum chemical methods (i.e. semi-empirical (PM5), DFT (B3LYP/6-31G(d)) and ab initio (HF/6-31G(d)). It is concluded that 2,2'-bipyridine exists as transoid isomer, 2,3'-bipyridine as cisoid isomer and 3,3'-bipyridine coexist in equal amount of cisoid and transoid isomeric forms.