An Ab Initio SCF-MO Study of Conformational Properties of Cyclodeca-1,2,3-triene
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
Issa Yavari
1
(Not-mentioned)
Hassan Kabiri-Fard
2
(Not-mentioned)
کلید واژه: Cyclic cumulenes, Strained molecules, Conformational analysis, Molecular
, 
, modelling.
, 
, *,
چکیده مقاله :
Ab initio calculation 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 important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). The mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-TC) structure. Degenerateinterconversion of 1-TC with itself can take place via Cs symmetric half-chair (1-HC, Cs). Thecalculated energy barrier for this processes is 30.3 kJ mol-1, respectively. The twist (1-Twist)conformation of the 1, with C2 symmetry, is calculated to be more unstable than the twist-chair(1-TC, C1) geometry by 12.4 kJ mol-1. Interconversion between 1-TC and 1-Twist conformationstakes place via the unsymmetrical transition state, which is 50.3 kJ mol-1 above 1-TC form. Theboat (C1) geometry of 1 is higher in energy by 19.1 kJ mol-1, respectively. Ring inversion in twistchairand boat conformations takes place via C2 symmetric 1-TB (1-HC, C2) form and requires65.6 kJ mol-1.
