{"paper":{"title":"Next-Generation Quantum Theory of Atoms in Molecules for the Ground and Excited State of the Ring-Opening of Cyclohexadiene (CHD)","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Michael Filatov, Samantha Jenkins, Steven R. Kirk, Tianlv Xu, Tian Tian","submitted_at":"2018-10-31T08:40:43Z","abstract_excerpt":"The factors underlying the experimentally observed branching ratio (70:30) of the (1,3-cyclohexadiene) CHD$\\rightarrow$HT (1,3,5-hexatriene) photochemical ring-opening reaction are investigated. The ring-opening reaction path is optimized by a high-level multi-reference DFT method and the density along the path is analyzed by the QTAIM and stress tensor methods. The performed density analysis suggests that, in both $S_{1}$ and $S_{0}$ electronic states, there exists an attractive interaction between the ends of the fissile $\\sigma$ -bond of CHD that steers the ring-opening reaction predominant"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1810.13157","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"}