Two aromatic rings coupled a sulfur-containing group to favor protein electron transfer by instantaneous formations of Π∴S:Π虠Π:S∴Π or Π∴Π:S虠Π:Π∴S five-electron bindings

Abstract

The cooperative interactions among two aromatic rings with a S-containing group are described, which may participate in electron hole transport in proteins. Ab initio calculations reveal the possibility for the formations of the Π∴S:Π虠Π:S∴Π and Π∴Π:S虠Π:Π∴S five-electron bindings in the corresponding microsurrounding structures in proteins, both facilitating electron hole transport as efficient relay stations. The relay functionality of these two special structures comes from their low local ionization energies and proper binding energies, which varies with the different aromatic amino acids, S-containing residues, and the arrangements of the same aromatic rings according to the local microsurroundings in proteins.