Details

Autor(en) / Beteiligte

• Ess, Daniel H.
• Jones, Gavin O.
• Houk, K. N.

Titel

Conceptual, Qualitative, and Quantitative Theories of 1,3-Dipolar and Diels-Alder Cycloadditions Used in Synthesis

Ist Teil von

• Advanced synthesis & catalysis, 2006-11, Vol.348 (16-17), p.2337-2361

Ort / Verlag

Weinheim: WILEY-VCH Verlag

Erscheinungsjahr

2006

Quelle

Wiley Online Library Journals Frontfile Complete

Beschreibungen/Notizen

• The application and performance of conceptual and qualitative theories and quantitative quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1,3‐dipolar and Diels–Alder cycloadditions are reviewed. This review emphasizes the application of conceptual density functional theory (DFT) for predicting reactivity and regioselectivity, and highly accurate quantum mechanical methods for predicting barrier heights and reaction energetics. Applications of computations to solvation effects, metal and organocatalysis, are also described.