10.1021/jp110724f.s001
Haimei Qin
Haimei
Qin
Xinxin Zhong
Xinxin
Zhong
Yubing Si
Yubing
Si
Weiwei Zhang
Weiwei
Zhang
Yi Zhao
Yi
Zhao
Effect of Group Electronegativity on Electron Transfer in Bis(hydrazine) Radical Cations
American Chemical Society
2011
electron transfer rates
cation
group electronegativity
4T
ab initio approaches
intramolecular electron transfer
reorganization
2011-04-14 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Effect_of_Group_Electronegativity_on_Electron_Transfer_in_Bis_hydrazine_Radical_Cations/2663848
The radical cation of 4,10-ditert-butyl-5,9-diisopropyl-4,5,9,10-tetraazatetracyclo[6.2.2.2]-tetradecane (sBI4T<sup>+</sup>), as well as its substituted bis(hydrazine) radical cations, is chosen for the investigation of the electronegativity dependence of its intramolecular electron transfer. To do so, two parameters, reorganization energy and electronic coupling, are calculated with several ab initio approaches. It is found that the electronic couplings decrease with the increase of the group electronegativity while the reorganization energies do not show an explicit dependency. Furthermore, Marcus formula is employed to reveal those effect on the electron transfer rates. The predicted rates of electron transfer generally decrease with increasing group electronegativity, although not monotonically.