Response of semi-empirical and AB initio methods to angle strain and conjugation effects in (Z,Z,Z)-Cycloocta-1,3,5-triene

Subject Areas : Journal of Physical & Theoretical Chemistry

Issa Yavari ¹ (Not-mentioned)
Hassan Kabiri-Fard ² (Not-mentioned)

Received: 2015-04-27 Accepted : 2015-04-27 Published : 2005-05-01

Keywords: Medium rings, Stereochemistry, Molecular modeling, Conformational analysis, Ab initio,

Abstract :

The results of MNDO, AM1 and PM3 semi-empirical calculations and HF/6-31G*, MP/6-31G*, MP2/6-311+G**, and B3LYP/6-311G** and QCISD/6-31G* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (Z,Z,Z)-cycloocta-1,3,5-triene indicate that all methods, except PM3, predict wrong ordering of the conformations.

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Response of semi-empirical and AB initio methods to angle strain and conjugation effects in (Z,Z,Z)-Cycloocta-1,3,5-triene