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Theoretical Exploration on the Characterization of B-Trichloroborazine and Its Derivatives
Han, Q. Z.; Wang, Z. F.; Su, W. Y.; Zhang, H. Z.; Wen, H.
2013
Conference Name11th International Conference on Chemical and Process Engineering (ICheaP)
Source PublicationIcheap-11: 11th International Conference on Chemical and Process Engineering, Pts 1-4
Pages751-756
Conference DateJUN 02-05, 2013
Conference PlaceMilan, ITALY
AbstractThe B-trichloroborazine (TCB) and its derivatives with alkyl amine borazine are the effective precursor to the preparation of hexagonal BN (h-BN). On account of the specific structures of TCB and its derivatives will make some influences on the preparation reactions, in this work, by means of density functional theory, we perform a theoretical estimation of the reaction characterization of TCB and its derivatives. The results show that the order of the Wiberg bond index is Cl>H>NHCH3>N(CH3)(2) (1.081>1.002>0.9874>0.9432). Furthermore, the gap energy of frontier orbit of TCB, Cl-2[N(CH3)(2)]B3N3H3, Cl[N(CH3)(2)](2)B3N3H3 and [N(CH3)(2)](3)B3N3H3 is 784.2 KJ/mol, 666.5 KJ/mol, 695.8 KJ/mol and 674.2 KJ/mol. It is shown that the reactivity of TCB and its substituents are in the following order: TCB < Cl[N(CH3)(2)](2)B3N3H3 < [N(CH3)(2)](3)B3N3H3 < Cl-2[N(CH3)(2)]B3N3H3. All the results demonstrate that the one alkyl amine derivative has the better reaction activity than TCB and the other two derivatives. Then we consider the influences on the reaction induced by the N(CH3)(2) and NHCH3 in the TCB derivatives. It is verified that the gap energy of the substitution reaction on NHCH3 derivatives is greater than that on the N(CH3)(2) derivatives, demonstrating that the derivatives of N(CH3)(2) has a higher reaction activity than that of NHCH3. This work should be of some significance for estimating the reaction activity and product in the preparation of h-BN.
KeywordBoron-nitride Fibers Precursors
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Indexed ByCPCI
Language英语
Document Type会议论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/11115
Collection研究所(批量导入)
Recommended Citation
GB/T 7714
Han, Q. Z.,Wang, Z. F.,Su, W. Y.,et al. Theoretical Exploration on the Characterization of B-Trichloroborazine and Its Derivatives[C],2013:751-756.
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