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.