PT-QSRR models are Quantitative Structure-Reactivity Relationship (QSRR) models based on Perturbation Theory (PT) that may be useful for multi-objective optimization in organic synthesis. In this communication, we summarize some of the more important results and conclusions obtained in our previous research / review paper about PT-QSRR models published in Curr. Top. Med. Chem., 2013, 13, (5), 1713-1741. I this previous work, firstly we reviewed general aspects and applications of both perturbation theory and QSPR models. Secondly, we formulate a general-purpose perturbation theory for multiple-boundary QSPR problems. In this previous work, we developed a new QSPR-Perturbation theory model that classify correctly >100,000 pairs of intra-molecular carbolithiations with 75-95% of Accuracy (Ac), Sensitivity (Sn), and Specificity (Sp). The model predicts probabilities of variations in the yield and enantiomeric excess of reactions due to at least one perturbation in boundary conditions (solvent, temperature, temperature of addition, or time of reaction). The model also account for changes in chemical structure (connectivity structure and/or chirality patterns in substrate, product, electrophile agent, organolithium, and ligand of the asymmetric catalyst).
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Perturbation Theory Modeling of Intramolecular Carbolithiation Reactions
Published: 04 December 2015 by MDPI in MOL2NET'15, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 1st ed. congress CHEMBIO.MOL-01: Org. Chem., Med. Chem., Pharm. Industry, & Mol. Biol., Congress, Paris, France-Galveston, USA, 2023., Rostock, Germany-Bilbao, Spain-Galveston, Texas, USA, 2015
Keywords: Organometallic addition; Carbolithiation reactions; Asymmetric synthesis; Perturbation theory, QSRR models