𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio calculation of inner-sphere reorganization energy for the Fe2+ (H2O)6/Fe3+ (H2O)6 electron transfer system

✍ Scribed by Yuxiang Bu; Shuxiang Liu; Xinyu Song

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
460 KB
Volume
227
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Two new models, and application of the ab initio MO method, for computing the inner-sphere reorganization energy (RE) of the hydrated ions participating in electron transfer reactions in solution and at electrodes are presented. The inner-sphere RE was calculated for the low-lying state ( ST0/6A,,) Fe*+ ( H20)6/Fe3+( H20)6 system and calibrated by comparing optimized Fez+-O/Fe3+-0 bond lengths with experimental findings. The ab initio values are better than those from classical methods and from the semi-empirical MO method, and agree with the photoemission experimental value and other experimental values scaled on the basis of spectroscopic vibrational frequencies. This is because the ab initio MO method takes the interactions into account more effectively.

πŸ“œ SIMILAR VOLUMES

Nonempirical ab initio studies on inner-
Nonempirical ab initio studies on inner-sphere reorganization energies of M2+(H2O)6/M3+(H2O)6 redox couples at valence basis level
✍ Yuxiang Bu; Yangjun Ding; Faxin He; Lifu Jiang; Xinyu Song πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 179 KB πŸ‘ 1 views

On the basis of the basic feature of the electron transfer reactions, a new theoretical scheme and application of a nonempirical ab initio method in computing the inner-sphere Ε½ . reorganization energies RE of hydrated ions in electron transfer processes in solution Ε½ . are presented at valence STO

Solid- and Solution-State Studies of the
Solid- and Solution-State Studies of the Novel ΞΌ-Dicyanamide-Bridged Dinuclear Spin-Crossover System {[(Fe(bztpen)]2[ΞΌ-N(CN)2]}(PF6)3β‹…n H2O
✍ Norma Ortega-Villar; Amber L. Thompson; M. Carmen MuΓ±oz; VΓ­ctor M. Ugalde-SaldΓ­v πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 318 KB πŸ‘ 1 views

## Abstract The mononuclear diamagnetic compound {Fe(bztpen)[N(CN)~2~]}(PF~6~)CH~3~OH (1) (bztpen = __N__‐benzyl‐__N__,__N__β€²,__N__′‐tris(2‐pyridylmethyl)ethylenediamine) has been synthesized and its crystal structure studied. Complex 1 can be considered to be the formal precursor of two new dinucl

Stereoselectivity in Reactions of Metal
Stereoselectivity in Reactions of Metal Complexes. Part X. Kinetics and stereoselectivity of the inner-sphere electron-transfer reaction between [Co(bamap)H2O]+ (bamap = 2,6-bis(3-carboxy-1,2-dimethyl-2-azapropyl)pyridine) and optically active iron(II) complexes
✍ Klaus Bernauer; Philippe Pousaz; Joelle Porret; AndrΓ© Jeanguenat πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 German βš– 627 KB

## Kinetics and Stereoselectivity of the Inner-sphere Electron-Transfer Reaction between [Co(bamap)H,Or (bamap = 2,6-Bis(3-carboxy-l,2-dimethyl-2-azapropyl)pyridine) and Optically Active Iron(I1) Complexes

Theoretical study of the inner-sphere en
Theoretical study of the inner-sphere energy barrier of the transition-metal complex M(H2O)3.0.CO;2-P/asset/equation/tex2gif-stack-1.gif?v=1&t=h5o1pud7&s=a0ab50040c069331bc898fed99d175dba140fcfd" class="inlineGraphic"> in electron-transfer process
✍ Dongju Zhang; Yuxiang Bu; Chengbu Liu πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 101 KB πŸ‘ 2 views

Two theoretical models, a reorganization model and an activation model, are presented for accurately determining the energy barrier of the type Ε½ . 2qr3q M H O of the transition-metal complexes in the electron-transfer process. Ab initio 2 6 Ε½ . 2qr3q calculations are carried out at UMP2r6-311G leve