Substituent Effects in π-Stacking of Histidine on Functionalized-SWNT and Graphene.

ABSTRACT: Adsorptions of histidine on the functionalized (10,0) single-walled carbon nanotube (SWNT) and graphene were investigated using density function theory methods, M05-2x and DFT-D. The results show that the binding of the histidine ring to the functionalized SWNT is weaker than that to the pristine SWNT for both singlet and triplet complexes, regardless of the electron-donating (-OH, -NH₂) or electron-withdrawing (-COOH) character and their attached sites. The present decreased binding is opposite to the well-known enhanced binding in the substituted benzene dimers. Since the atoms of the histidine are distant from the substituent atoms by over 6Å, there would be no direct interaction between histidine and the substituent as in the case of the substituted benzene systems. T

SUBMITTER: Tian G 

PROVIDER: S-EPMC4407282 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature