Sources of Error in DFT Computations of C----C Bond Formation Thermochemistries: π[rightward arrow]σ Transformations and Error Cancellation by DFT Methods

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Sources of Error in DFT Computations of C----C Bond Formation Thermochemistries: π[rightward arrow]σ Transformations and Error Cancellation by DFT Methods

Pieniazek, Susan N; Clemente, Fernando R; Houk, Kendall N

Angewandte Chemie (International ed.), September 22, 2008, Volume: 47, Issue: 40

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Alarming: Multiple sources of errors in DFT energetics of CC bond‐forming reactions were investigated by evaluating structural transformations in Diels–Alder reactions: conversion of π into σ bonds and changes in conjugation, hyperconjugation, and branching interactions. A startling overestimation of the π to σ bond conversion is found with most methods, a central problem to all reactions involving addition of π bonds (electrocyclic processes, ene, aldol).

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Pieniazek, Susan N | Clemente, Fernando R | Houk, Kendall N

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