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An Ab Initio Study of Conformational
Properties of (Z,Z)-, (E,Z)-and (E,E)-Cycloocta-1,5-diene
I. Yavaria,*, H. Kabiri-Fardb,
S. Moradib
a
Department of Chemistry, Science & Research Campus, Islamic Azad
University, Ponak, Tehran, Iran and Department of Chemistry, Tarbiat
Modarres University, PO Box 14115-175, Tehran, Iran b
Department of Chemistry, Islamic Azad University, North Tehran Branch,
Tehran, Iran
Ab initio
calculations at HF/6-31G* level of theory for geometry
optimization and MP2/6-31G*//HF/6-31G* for a single point total energy
calculation are reported for the three geometrical isomers of
cycloocta-l,5-diene 1-3.
Keywords:
Medium rings, Stereochemistry, Conformational analysis, Ab initio
calculations |
