Abstract
It has recently been pointed out that current density functionals are inaccurate for computing stereoelectronic effects and energy differences of isomerization reactions and isodesmic reactions involving alkanes; this has been interpreted as an incorrect prediction of medium-range correlation energies. This letter shows that the recently published M05-2X functional has good accuracy for all three of the recently highlighted problems and should be useful for a wide variety of problems in organic chemistry. [structure: see text]
Keywords
Isodesmic reactionChemistryIsomerizationRange (aeronautics)Computational chemistryDensity functional theoryCorrelationTotal energyStatistical physicsChemical physicsOrganic chemistryCatalysisPhysics
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Publication Info
- Year
- 2006
- Type
- article
- Volume
- 8
- Issue
- 25
- Pages
- 5753-5755
- Citations
- 205
- Access
- Closed
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Cite This
Yan Zhao,
Donald G. Truhlar
(2006).
A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry.
Organic Letters
, 8
(25)
, 5753-5755.
https://doi.org/10.1021/ol062318n
Identifiers
- DOI
- 10.1021/ol062318n
- PMID
- 17134264