Quantum chemical studies on stereoisomerism, annular prototautomerism and protonation of bipyrazoles


OGRETIR C., Tokay N.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.679, pp.1-8, 2004 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 679
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.01.027
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.1-8

Abstract

Aqueous phase MNDO, AM I and PM3 calculations reviled that for bipyrazoles symmetric structures s forms are more stable than that of antisymmetric a forms both in stereo isomeric and annular protonation phenomena for all three types of bonding (i.e. N-N, N-C and C-C) between two pyrazole rings. (C) 2004 Elsevier B.V. All rights reserved.