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research article

Branched Alkanes Have Contrasting Stabilities

Gonthier, Jérôme  
•
Wodrich, Matthew  
•
Steinmann, Stephan  
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2010
Organic Letters

Bond separation reactions of highly branched alkanes are used to assess (de)stabilizing interactions associated with various 1,3-nonbonded substituent patterns. While n- and singly methylated alkanes show positive bond separation energies (BSEs), which increase systematically along the series, permethylated alkanes are characterized by decreasing BSEs. Analysis shows that singly methylated alkanes are more stabilized than linear alkane chains and that the unique destabilizing feature of permethylated alkanes arises from the close proximity of bulky methyl groups causing highly distorted geometries along the carbon backbone.

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Type
research article
DOI
10.1021/ol1010642
Web of Science ID

WOS:000279070100046

Author(s)
Gonthier, Jérôme  
Wodrich, Matthew  
Steinmann, Stephan  
Corminboeuf, Clemence  
Date Issued

2010

Publisher

American Chemical Society

Published in
Organic Letters
Volume

12

Issue

13

Start page

3070

End page

3073

Subjects

Density-Functional Theory

•

Paradigm Shifting Implications

•

Plesset Perturbation-Theory

•

Molecular-Orbital Theory

•

Energy Evaluations

•

Empirical Corrections

•

Electronic-Structure

•

Resonance Energies

•

Organic-Compounds

•

Hydrocarbons

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
May 27, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/50473
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