{"paper":{"title":"Guiding Chemical Synthesis: Computational Prediction of the Regioselectivity of CH Functionalization","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Jan H. Jensen","submitted_at":"2017-10-20T07:31:55Z","abstract_excerpt":"We will develop a computational method (RegioSQM) for predicting the regioselectivity of CH functionalization reactions that can be used by synthetic chemists who are not experts in computational chemistry through a simple web interface (regiosqm.org). CH functionalization, i.e. replacing the hydrogen atom in a CH bond with another atom or molecule, is arguably single most promising technique for increasing the efficiency of chemical synthesis, but there are no generally applicable predictive tools that predict which CH bond is most reactive. RegioSQM uses semiempirical quantum chemistry metho"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1710.07439","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"}