Spin polarization and dispersion effects in emergence of roaming transition state for nitrobenzene isomerization

• 来源期刊: 中国物理B（英文版）
• 关键词: spin polarization dispersion first-principles
• 年，卷（期）: 2018,（1）
• 页码范围: 188-191
• 页数: 4页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/1/013102

摘要

Since roaming was found as a new but common reaction path of isomerization, many of its properties, especially those of roaming transition state (TSR), have been studied on many systems. However, the mechanism of roaming is still not clear at an atomic level. In this work, we use first-principles calculations to illustrate the detailed structure of TSR in an internal isomerization process of nitrobenzene. The calculations distinctively show its nature of antiferromagnetic coupling between two roaming fragments. Moreover, the effect of dispersion is also revealed as an important issue for the stability of the TSR. Our work provides a new insight into the TSR from the view of electronic structure and contributes to the basic understanding of the roaming systems.