An improved bond-order/bond-length relation for the calculation of inner sphere reorganization energies of organic electron transfer reactions
Date
1990
Authors
Grampp, G.
Journal Title
Journal ISSN
Volume Title
Publisher
R. Oldenbourg Verlag
Abstract
It is shown that common bond-order/bond-length relations are not applicable to radical ions. A new relation for radical ions Q+!- is derived from experimental bond lengths. A Coulson type relation of the bond length qαϱ(Q+!-) between the atoms α and ϱ and the π-bond order Pxαϱ(Q+!-) is found to be: qαϱ(Q+-)/Å = 1.590-0.325. Pxαϱ(Q+!-). This relation permits to calculate the inner sphere reorganization energy λi, in the sense of Marcus’ theory for compounds where the crystallographic structure of the radical ion is not available.
Description
Keywords
Bond-length relations, Bond-order, Electron transfer reactions, Inner sphere reorganization energy, Marcus theory, Chemistry
Citation
Grampp, G. vd. (1990). ''An improved bond-order/bond-length relation for the calculation of inner sphere reorganization energies of organic electron transfer reactions''. Zeitschrift Fur Physikalische Chemie Neue Folge, 166, 93-101.