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research article

Quantification and analysis of intramolecular interactions

Gonthier, Jerome F.  
•
Corminboeuf, Clemence  
2014
Chimia

Non-covalent interactions play a prominent role in chemistry and biology. While a myriad of theoretical methods have been devised to quantify and analyze intermolecular interactions, the theoretical toolbox for the intramolecular analogues is much scarcer. Yet interactions within molecules govern fundamental phenomena as illustrated by the energetic differences between structural isomers. Their accurate quantification is of utmost importance. This paper gives an overview of the most common approaches able to probe intramolecular interactions and stresses both their characteristics and limitations. We finally introduce our recent theoretical approach, which represents the first step towards the development of an intramolecular version of Symmetry-Adapted Perturbation Theory (SAPT).([1])

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Type
research article
DOI
10.2533/chimia.2014.221
Web of Science ID

WOS:000335539100008

Author(s)
Gonthier, Jerome F.  
Corminboeuf, Clemence  
Date Issued

2014

Publisher

Schweizerische Chemische Gesellschaft

Published in
Chimia
Volume

68

Issue

4

Start page

221

Subjects

intramolecular interactions

•

symmetry-adapted perturbation theory

Editorial or Peer reviewed

NON-REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
February 19, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/100965
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