Sources of Error in DFT Computations of C-C Bond Formation Thermochemistries: π→σ Transformations and Error Cancellation by DFT Methods
- 22 September 2008
- journal article
- research article
- Published by Wiley in Angewandte Chemie International Edition in English
- Vol. 47 (40) , 7746-7749
- https://doi.org/10.1002/anie.200801843
Abstract
No abstract availableKeywords
This publication has 43 references indexed in Scilit:
- The Origin of the Halogen Effect on Reactivity and Reversibility of Diels–Alder Cycloadditions Involving FuranAngewandte Chemie, 2006
- Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent InteractionsJournal of Chemical Theory and Computation, 2006
- Progressive Systematic Underestimation of Reaction Energies by the B3LYP Model as the Number of C−C Bonds Increases: Why Organic Chemists Should Use Multiple DFT Models for Calculations Involving Polycarbon HydrocarbonsThe Journal of Organic Chemistry, 2005
- The Reaction of Cyclopentyne with Ethene: Concerted vs Stepwise Mechanism?The Journal of Organic Chemistry, 2004
- Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals InteractionsThe Journal of Physical Chemistry A, 2004
- A Cornucopia of Cycloadducts: Theoretical Predictions of the Mechanisms and Products of the Reactions of Cyclopentadiene with CycloheptatrieneJournal of the American Chemical Society, 2003
- Special Issue on Application of Density Functional Theory in Chemical ReactionsInternational Journal of Molecular Sciences, 2002
- Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW modelsThe Journal of Chemical Physics, 1998
- Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixingThe Journal of Chemical Physics, 1996
- Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbonsJournal of the American Chemical Society, 1971