Skip to main content
padlock icon - secure page this page is secure

Open Access Quantification and Analysis of Intramolecular Interactions

Download Article:
 Download
(PDF 202.3 kb)
 
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).

110 References.

No Supplementary Data.
No Article Media
No Metrics

Keywords: CHEMICAL HAMILTONIAN APPROACH (CHA); INTERACTING QUANTUM ATOMS (IQA); INTRAMOLECULAR INTERACTIONS; NATURAL BOND ORBITAL (NBO); STRICTLY LOCALIZED ORBITALS (SLOS); SYMMETRY-ADAPTED PERTURBATION THEORY (SAPT)

Document Type: Research Article

Affiliations: 1: Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, Avenue Forel 2, CH-1015 Lausanne, Switzerland 2: Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, Avenue Forel 2, CH-1015 Lausanne, Switzerland. [email protected]

Publication date: April 1, 2014

More about this publication?
  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

  • Editorial Board
  • Information for Authors
  • Subscribe to this Title
  • Information for Advertisers
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more