期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 25, 期 26, 页码 17230-17237出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d3cp01169k
关键词
-
By conducting nonadiabatic molecular dynamics simulations, we investigated the photoisomerization dynamics of 1,2-dihydro-1,2-azaborine and identified three different reaction pathways. Our results confirmed that the photoisomerization of azaborine follows the energetically favored pathway, predominantly forming the Dewar isomer, which is consistent with experimental observations.
1,2-Dihydro-1,2-azaborine is an isoelectronic analog of benzene with a B-N substitution, and its unique photoisomerization behavior, which is distinct from that of benzene, has drawn significant attention. To understand the detailed mechanism of azaborine photochemistry considering the dynamical effect and gain a comprehensive understanding of photochemical reactions, we investigated the photoisomerization dynamics of azaborine using nonadiabatic molecular dynamics simulations with Tully's surface hopping algorithm. Herein, the structural and energetic analyses of the trajectories revealed three different paths: direct relaxation (path 1), relaxation via a prefulvene-like intermediate (path 2), and formation of the Dewar isomer as a photoproduct (path 3). Our results confirmed that the photoisomerization of azaborine follows the energetically favored pathway predicted by the previous minimum energy path (MEP) calculations, exclusively forming the Dewar isomer, which is consistent with the experimental observations. Additionally, despite the low quantum yield found in our simulations, the high-level excitation energy calculations support the complete conversion observed in the experiments.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据