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


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

ARKIVOC, pp.235-254, 2009 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume:
  • Publication Date: 2009
  • Doi Number: 10.3998/ark.5550190.0010.e22
  • Journal Name: ARKIVOC
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.235-254

Abstract

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.