A New Target for Synthesis: Theoretical Prediction for the Reaction between Boron Nitride Nanotube and Dichlorocarbene

Understanding the chemistry of BNNT is a crucial step toward their ultimate pracileal use.A comparative study of Reactions A(ASWCNT(5,5)and CCl2)and B(ASWBNNT(5,5)and CCl2)have been performed by using ONIOM(B3LYP/6-31G*:AM1)method in Gaussian03 program package.The results show that(1)the two reactions are both exothermic;(2)themechanism of Reaction B is a two-step mechanism;(3)the difference in energy barriers suggeststhat the reaction of CCl2 with BNNT is easier than with CNT;(4)in reaction B,CCl2 prefers toattack the boron atom of BNNT first.