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

OGRETIR, CEMIL; Tokay, NESRİN

doi:10.1016/j.theochem.2004.01.027

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

OGRETIR C., Tokay N.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.679, ss.1-8, 2004 (SCI-Expanded, Scopus)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 679
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.01.027
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.1-8
Hacettepe Üniversitesi Adresli: Evet

Özet

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.