The Importance of Inter- and Intramolecular van der Waals Interactions in Organic Reactions: the Dimerization of Anthracene Revisited

A delicate balance between inter‐ and intramolecular van der Waals effects can significantly influence the thermodynamics of organic reactions. These “weak interactions” are often underestimated but sum up even for the simple example of the dimerization of anthracene to relative effects of about 10–...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2006-01, Vol.45 (4), p.625-629
Main Authors: Grimme, Stefan, Diedrich, Christian, Korth, Martin
Format: Article
Language:English
Subjects:
ab initio calculations
anthracene
Anthracenes - chemistry
Chemical Phenomena
Chemistry, Physical
density functional calculations
Dimerization
Hydrophobic and Hydrophilic Interactions
Models, Chemical
noncovalent interactions
solvent effects
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Summary:A delicate balance between inter‐ and intramolecular van der Waals effects can significantly influence the thermodynamics of organic reactions. These “weak interactions” are often underestimated but sum up even for the simple example of the dimerization of anthracene to relative effects of about 10–15 kcal mol−1. It is furthermore shown why common density functional theory yields a seemingly right answer for the wrong reason.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200502440