Comparative Study of the Chemical Reactivity of Graphene and Boron Nitride Sheets

Publication date: Available online 17 July 2019Source: Computational and Theoretical ChemistryAuthor(s): Pablo A. Denis, Federico IribarneAbstractHerein, we performed a theoretical investigation of the reactivities of graphene and 2D-BN. The results indicate that 2D-BN can display chemistry comparable to that of graphene. As observed experimentally, we found that the addition of carbenes, nitrenes and amines is possible. In addition, [2+2] cycloadditions are more likely to occur on 2D-BN rather than on graphene, while the 1,3 cycloaddition of azomethine ylides is also possible. The nitrogen atoms tend to be less reactive than the boron ones. Nevertheless, this situation is modified once a boron atom is functionalized. Indeed, if two fluorine atoms are added to a BN sheet, they prefer to be attached on a BN bond, in place of two boron atoms. This result opens the possibility to synthesize fully hydrogenated, fluorinated or hydroxylated 2D-BN. Although great efforts have been made to explore to chemistry of 2D-BN, there is much more room to expand its chemistry.Graphical abstract

Source: Computational and Theoretical Chemistry - July 18, 2019 Category: Chemistry Source Type: research