Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness–Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes
Author:
Affiliation:
1. Institute of Chemistry, Edmond J. Safara Campus at Givat Ram, The Hebrew University, Jerusalem 9190401, Israel
Funder
Israel Science Foundation
Fonds Wetenschappelijk Onderzoek
Publisher
American Chemical Society (ACS)
Subject
Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis
Link
http://pubs.acs.org/doi/pdf/10.1021/jacs.0c09041
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1. Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study
2. Electrostatic Control of Regioselectivity in Au(I)-Catalyzed Hydroarylation
3. Theoretical Studies on the Regioselectivity of Iridium-Catalyzed 1,3-Dipolar Azide–Alkyne Cycloaddition Reactions
4. Theoretical Study of the Regioselectivity of [2 + 2] Photocycloaddition Reactions of Acrolein with Olefins
5. Theoretical Study on the Regioselectivity of the B80Buckyball in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices
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