title: Insights into the mechanism of BN generation via boron triazide precursor: theoretical study.
abstract: Potential-energy surfaces for unimolecular decomposition of B(N3)(3) have been studied to understand the possible mechanism for BN generation. The decomposition of B(N3)(3) takes place on either the singlet and triplet surface, and both processes are high exothermic and obey sequential mechanisms. For the singlet reaction, the rate-determining step corresponds to cleavage of the first azide bond and linear (1)NBNN instead of (1)BN was suggested as the dominant product at room temperature. For the triplet surface, a fragment process from (3)BN(7) to (3)BN(5) is predicted to be the rate-determining step; once this barrier is counteracted, the subsequent decomposition processes could easily occur to form final product (3)BN. In addition, the possible mechanism for generating BN film via B(N3)(3) was discussed based on MC-SCF calculation results. These findings might be helpful in understanding the controllable decomposition of B(N3)(3) as well as its application in generating BN films.
authors.affiliation: Open Laboratory of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, P. R. China.
authors.forename: Fengyi
authors.initials: F
authors.lastname: Liu
authors.forename: Lingpeng
authors.initials: L
authors.lastname: Meng
authors.forename: Zheng
authors.initials: Z
authors.lastname: Sun
authors.forename: Shijun
authors.initials: S
authors.lastname: Zheng