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Conceptual, Qualitative, and Quantitative Theories of 1,3‐Dipolar and Diels–Alder Cycloadditions Used in Synthesis
Author(s) -
Ess Daniel H.,
Jones Gavin O.,
Houk K. N.
Publication year - 2006
Publication title -
advanced synthesis and catalysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.541
H-Index - 155
eISSN - 1615-4169
pISSN - 1615-4150
DOI - 10.1002/adsc.200600431
Subject(s) - regioselectivity , chemistry , solvation , reactivity (psychology) , computational chemistry , density functional theory , diels–alder reaction , selectivity , organocatalysis , quantum chemistry , reaction mechanism , organic chemistry , molecule , catalysis , enantioselective synthesis , medicine , alternative medicine , pathology
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.