An improved bond-order/bond-length relation for the calculation of inner sphere reorganization energies of organic electron transfer reactions

Grampp, G.2021-06-252021-06-251990Grampp, 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, 93-101.0044-3336https://doi.org/10.1524/zpch.1990.166.Part_1.093https://www.degruyter.com/document/doi/10.1524/zpch.1990.166.Part_1.093/htmlhttp://hdl.handle.net/11452/20845It 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.eninfo:eu-repo/semantics/closedAccessBond-length relationsBond-orderElectron transfer reactionsInner sphere reorganization energyMarcus theoryChemistryAn improved bond-order/bond-length relation for the calculation of inner sphere reorganization energies of organic electron transfer reactionsArticleA1990CV775000092-s2.0-3374857729693101166Chemistry, physical