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

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Issa Yavari ¹ , Hassan Kabiri-Fard ²

1 - Not-mentioned
2 - Not-mentioned

تاریخ دریافت : 1394/02/07 تاریخ پذیرش : 1394/02/07 تاریخ انتشار : 1384/02/11

کلید واژه: Medium rings, Stereochemistry, Molecular modeling, Conformational analysis, Ab initio,

چکیده مقاله :

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.