| Autor: |
Laconsay, Croix J., Tantillo, Dean J. |
| Předmět: |
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| Zdroj: |
Synthesis; 2021, Vol. 53 Issue 20, p3639-3652, 14p |
| Abstrakt: |
This review summarizes approaches and caveats in computational modeling of transition-metal-catalyzed sigmatropic rearrangements involving carbene transfer. We highlight contemporary examples of combined synthetic and theoretical investigations that showcase the synergy achievable by integrating experiment and theory. 1 Introduction 2 Mechanistic Models 3 Theoretical Approaches and Caveats 3.1 Recommended Computational Tools 3.2 Choice of Functional and Basis Set 3.3 Conformations and Ligand-Binding Modes 3.4 Solvation 4 Synergy of Experiment and Theory – Case Studies 4.1 Metal-Bound or Free Ylides? 4.2 Conformations and Ligand-Binding Modes of Paddlewheel Complexes 4.3 No Metal, Just Light 4.4 How To 'Cope' with Nonstatistical Dynamic Effects 5 Outlook [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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