AN IMPROVED BOND-ORDER BOND-LENGTH RELATION FOR THE CALCULATION OF INNER SPHERE REORGANIZATION ENERGIES OF ORGANIC ELECTRON-TRANSFER REACTIONS

被引：9

作者：

GRAMPP, G

CEBE, M

CEBE, E

机构：

[1] ULUDAG UNIV,FAC SCI,DEPT CHEM,BURSA,TURKEY

[2] ULUDAG UNIV,FAC SCI,DEPT PHYS,BURSA,TURKEY

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE NEUE FOLGE | 1990年 / 166卷

关键词：

Bond-length relations; Bond-order; Electron transfer reactions; Inner sphere reorganization energy; Marcus theory;

D O I：

10.1524/zpch.1990.166.Part_1.093

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. © R. Oldenbourg Verlag

引用

页码：93 / 101

页数：9

共 25 条

[1] Cannon R. D., 1980, ELECTRON TRANSFER RE
[2] FACTORS AFFECTING THE BOND LENGTHS IN CONJUGATED AND AROMATIC MOLECULES
COULSON, CA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1952, 56 (03) : 311 - 316
[3] BOND LENGTHS IN CONJUGATED MOLECULES - THE PRESENT POSITION
COULSON, CA
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1951, 207 (1088): : 91 - 101
[4] ON PERTURBATION CALCULATIONS FOR PI-ELECTRONS AND THEIR APPLICATION TO BOND LENGTH RECONSIDERATIONS IN AROMATIC HYDROCARBONS
COULSON, CA
GOLEBIEWSKI, A
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1961, 78 (506): : 1310 - &
[5] Coulson CA, 1939, PROC R SOC LON SER-A, V169, P0413, DOI 10.1098/rspa.1939.0006
[6] A RE-EVALUATION OF CONJUGATION AND HYPERCONJUGATION - THE EFFECTS OF CHANGES IN HYBRIDISATION ON CARBON BONDS
DEWAR, MJS
SCHMEISING, HN
[J]. TETRAHEDRON, 1959, 5 (2-3) : 166 - 178
[7] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL
DEWAR, MJS
ZOEBISCH, EG
HEALY, EF
STEWART, JJP
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) : 3902 - 3909
[8] Eberson L., 1987, ELECTRON TRANSFER RE
[9] A RELATION BETWEEN BOND FORCE CONSTANTS, BOND ORDERS, BOND LENGTHS, AND THE ELECTRONEGATIVITIES OF THE BONDED ATOMS
GORDY, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1946, 14 (05) : 305 - 320
[10] DEPENDENCE OF BOND ORDER AND OF BOND ENERGY UPON BOND LENGTH
GORDY, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1947, 15 (05) : 305 - 310

← 1 2 3 →