J. Iran. Chem. Soc., Vol. 1, No. 1 September 2004, pp.71~78.

Current location: JICS Archive > Vol. 1 > No. 1 > Articles : 8

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

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