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

الموضوعات : Journal of Physical & Theoretical Chemistry

Issa Yavari ¹ , Hassan Kabiri-Fard ²

1 - Not-mentioned
2 - Not-mentioned

تاريخ الإرسال : 08 الإثنين , رجب, 1436 تاريخ التأكيد : 08 الإثنين , رجب, 1436 تاريخ الإصدار : 22 الأحد , ربيع الأول, 1426

الکلمات المفتاحية: Medium rings, Stereochemistry, Molecular modeling, Conformational analysis, Ab initio,

ملخص المقالة :

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.