Croatica Chemica Acta, Vol. 57 No. 5, 1984.
Original scientific paper
A Localized Atomic Orbital Description of the Rotational Barrier in Ethane
Keith H. Aufderheide
; Oglethorpe University, 4484 Peachtree Road, NE Atlanta, Georgia 30319, U.S.A.
Abstract
The rotational barrier in ethane is analyzed in terms of localized
atomic orbitals (LAOs). It is discerned that the barrier can be
ascribed to energies representative of vicinal interactions between
C-H bonds. It is found that exchange energies are of special
importance. Variations in the vicinal interaction energies can
ultimately be traced to chaTge flows into and out of various vicinal
LAO distributions upon rotation, and the impetus for these charge
flows is easily rationalized based on simple physical considerations.
Keywords
Hrčak ID:
194057
URI
Publication date:
14.1.1985.
Visits: 605 *