Issue 36, 2014

Influence of ring size on the strength of carbon bonding complexes between anions and perfluorocycloalkanes

Abstract

In this paper we combine high level theoretical calculations (RI-MP2/def2-TZVP) with Cambridge Structural Database (CSD) analysis to demonstrate the importance of carbon bonding in cyclobutane rings. The higher ability of four-membered rings to interact with electron rich molecules is rationalized using several computational tools, including molecular electrostatic potential surfaces, energetic and geometric features of the complexes and “atoms in molecules” analysis. We have found that the solid state architectures of several X-ray structures, retrieved from the CSD searches, strongly support the theoretical calculations. In particular, carbon bonding interactions are quite common in nitro-substituted cubanes.

Graphical abstract: Influence of ring size on the strength of carbon bonding complexes between anions and perfluorocycloalkanes

Supplementary files

Article information

Article type
Paper
Submitted
07 May 2014
Accepted
02 Jun 2014
First published
02 Jun 2014

Phys. Chem. Chem. Phys., 2014,16, 19192-19197

Author version available

Influence of ring size on the strength of carbon bonding complexes between anions and perfluorocycloalkanes

A. Bauzá, T. J. Mooibroek and A. Frontera, Phys. Chem. Chem. Phys., 2014, 16, 19192 DOI: 10.1039/C4CP01983K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements