Maryam Baharizadeh

[ 1 ] - Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols

ONIOM calculation is carried out to estimate the acidity of five aliphatic alcohols before and after adsorbing on the tip of (8,0) single-walled carbon nanotube. The ONIOM method is performed using a combination of density functional theory and AM1 semiemperical method for alcohols and their corresponding conjugated bases. Deprotonation Gibbs free energies of alcohols are calculated and compare...