![]() ![]() Hiberty, A Chemist's Guide to Valence Bond Theory. Bickelhaupt, Complementary Bonding Analysis, (Eds.: S. Baerends, Reviews in Computational Chemistry, (Eds.: K.â B. ![]() 25CYLview20 Legault, C.â Y., Université de Sherbrooke, 2020 ().16cADF2018.104, SCM Theoretical Chemistry, Vrije Universiteit: Amsterdam (Netherlands).Borden, Modern Molecular Orbital Theory for Organic Chemists, Prentice-Hall, Englewood Cliffs, New Jersey, 1975. Dewar, Molecular Orbital Theory for Organic Chemists, Prentice-Hall, Englewood Cliffs, New Jersey, 1975 Fleming, Molecular Orbitals and Organic Chemical Reactions, Wiley, Hoboken, 2009 Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, New York, 1976. 13For a general overview on weak interaction catalysis, see:.12For halogen bond catalysis, see for instance:.11For chalcogen bond catalysis, see for instance:.10For pnictogen bond catalysis, see for instance:.For a recent account on Pauli repulsion-lowering catalysis, see: Carruthers, Cycloaddition Reactions in Organic Synthesis, Pergamon Press, Oxford, U.â K., 1990 ![]() 3For reviews on the application of DA reactions in total synthesis, see:.Sankararaman, Pericyclic Reaction-A Textbook: Reactions, Applications and Theory, Wiley-VCH, Weinheim, 2005. Taticchi, The Diels-Alder Reaction: Selected Practical Methods, Wiley, Hoboken, 2002. These findings again demonstrate the generality of the Pauli repulsion-lowering catalysis concept. Notably, the reactivity can be further enhanced on going from a Period 3 to a Period 5 LA, as these species amplify the asynchronicity of the Diels-Alder reaction due to a stronger binding to the dienophile. Our detailed activation strain and Kohn-Sham molecular orbital analyses reveal that these LAs lower the Diels-Alder reaction barrier by increasing the asynchronicity of the reaction to relieve the otherwise destabilizing Pauli repulsion between the closed-shell filled Ï-orbitals of diene and dienophile. The reaction barriers systematically increase from halogen ![]()
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