{"paper":{"title":"Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"physics.atm-clus","authors_text":"Bo Wang, Wanrun Jiang, Yanqiang Yang, Zhigang Wang, Zhiyuan Zhang","submitted_at":"2017-10-30T14:08:56Z","abstract_excerpt":"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 recently on many systems. However, the mechanism of roaming is still not clear at the atomic level. In this work, we used 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 issu"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1710.10952","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}