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Spin polarization and dispersion effects in emergence of roaming transition state for nitrobenzene isomerization Project supported by the Science Challenging Program, China (Grant No. JCKY2016212A501) and the National Natural Science Foundation of China (Grant No. 11374004)
Ist Teil von
Chinese physics B, 2018-01, Vol.27 (1)
Ort / Verlag
Chinese Physical Society and IOP Publishing Ltd
Erscheinungsjahr
2018
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
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.