{"paper":{"title":"Predicting Competitive and Non-Competitive Torquoselectivity in Ring-Opening Reactions using QTAIM and the Stress Tensor","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Alejandro Morales-Bayuelo, Alireza Azizi, Roya Momen, Samantha Jenkins, Steven R. Kirk, Tianlv Xu","submitted_at":"2018-04-03T01:43:55Z","abstract_excerpt":"We present a new vector-based representation of the chemical bond referred to as the bond-path frame-work set $\\mathbb{B} = {p, q, r}$, where $p$, $q$ and $r$ represent three paths with corresponding eigenvector-following path lengths $\\mathbb{H}^{*},\\mathbb{H}$ and the bond-path length from the quantum theory of atoms in molecules (QTAIM). We find that longer path lengths $\\mathbb{H}$ of the ring-opening bonds predict the preference for the transition state inward (\\textbf{TSIC}) or transition state outward (\\textbf{TSOC}) ring opening reactions in agreement with experiment for all five react"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1804.00780","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"}