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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Insights into the mechanism of BN generation via boron triazide precursor: Theoretical study
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Insights into the mechanism of BN generation via boron triazide precursor: Theoretical study

机译：通过三叠氮化硼前体生成BN的机理的理论研究：

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Potential-energy surfaces for unimolecular decomposition of B(N-3)(3) have been studied to understand the possible mechanism for BN generation. The decomposition of B(N-3)(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 (NBNN)-N-1 instead of (BN)-B-1 was suggested as the dominant product at room temperature. For the triplet surface, a fragment process from (BN7)-B-3 to (BN5)-B-3 is predicted to be the rate-determining step; once this barrier is counteracted, the subsequent decomposition processes could easily occur to form final product (BN)-B-3. In addition, the possible mechanism for generating BN film via B(N-3)(3) was discussed based on MC-SCF calculation results. These findings might be helpful in understanding the controllable decomposition of B(N-3)(3) as well as its application in generating BN films.
机译：研究了B（N-3）（3）单分子分解的势能面，以了解BN生成的可能机理。 B（N-3）（3）的分解发生在单线态和三线态表面，并且两个过程都是高放热的，并且服从顺序机制。对于单线反应，确定速率的步骤对应于第一个叠氮键的断裂，建议在室温下以线性（NBNN）-N-1代替（BN）-B-1作为主要产物。对于三重态表面，从（BN7）-B-3到（BN5）-B-3的碎片过程预计将是速率确定步骤;一旦消除了这种障碍，随后的分解过程就很容易发生，形成最终产物（BN）-B-3。此外，基于MC-SCF计算结果，讨论了通过B（N-3）（3）生成BN膜的可能机理。这些发现可能有助于理解B（N-3）（3）的可控分解及其在生成BN膜中的应用。

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