The interaction of propargylamine-based sulfonamide with pristine, Al and Si doped boron nitride nanotubes: A theoretical study

Publication date: 1 September 2017 Source:Computational and Theoretical Chemistry, Volume 1115 Author(s): Morteza Abdoli, Hamid Saeidian, Ali Kakanejadifard Interactions of a bioactive propargylamine-based sulfonamide with the pristine, Al, and Si doped boron nitride nanotubes (BNNT) were studied using density functional theory calculations. The relative reactivity of the studied nanotubes toward the sulfonamide-based compound was as: Al-doped≫Si-doped>pristine BNNTs. It was found that there is a weak interaction between the sulfonamide and the pristine BNNT with adsorption energy of about −3.1kcal/mol; therefore for this complex any change in the electronic properties is not expected. The sulfonamide adsorbed preferably on the Al and Si dopants from an oxygen atom of SO2 group with adsorption energies of about −28.8 and −14.9kcal/mol, respectively. Despite the highest reactivity of the Al-doped BNNT, its electronic properties were not sensitive to the sulfonamide. The results showed that after adsorption of the sulfonamide on the Si-doped BNNT, the electrical conductivity of BNNT significantly increases. Therefore, the Si-doped BNNT can be a potential candidate for detection of sulfonamide-based drugs. It was predicted that this sensor benefits a short recovery time of about 72ms. Graphical abstract

Source: Computational and Theoretical Chemistry - July 21, 2017 Category: Chemistry Source Type: research