A Variable Temperature Study of the π─π Stacking Interaction in the Co-Crystal naphthalene-Octafluoronaphthalene



Judith Burrows1, Prithwish Sain1, Graham C. Saunders1, *
1 School of Science, University of Waikato, Private Bag 3105, Hamilton3240, New Zealand

Abstract

Introduction:

The structure of the 1:1 co-crystal of naphthalene and octafluoronaphthalene, which has been previously determined at room temperature, was determined at 100, 150, 200 and 250 K.

Results:

Reductions in intermolecular distances and unit cell dimensions are observed on cooling. DFT calculations reveal that the energies of interaction between pairs of molecules vary little with temperature.

Conclusion:

The strongest interaction is the π─π stacking between virtually parallel naphthalene and octafluoronaphthalene molecules and this displays less change with temperature than the other, weaker, interactions, which have much shallower energy minima.

Keywords: π─π Stacking, DFT Calculations, X-ray Crystal structure, Naphthalene, Octafluoronaphthalene, Intermolecular interactions.


Abstract Information


Identifiers and Pagination:

Year: 2019
Volume: 6
First Page: 03
Last Page: 10
Publisher Item Identifier: EA-CHEM-2019-17

Article History:

Received Date: 26/09/2019
Revision Received Date: 03/10/2019
Acceptance Date: 21/10/2019
Electronic publication date: 21/11/2019
Collection year: 2019

© 2019 Burrows et al.

open-access license: This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 International Public License (CC-BY 4.0), a copy of which is available at: (https://creativecommons.org/licenses/by/4.0/legalcode). This license permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.


* Address correspondence to this author at School of Science, University of Waikato, Private Bag 3105, Hamilton 3240, New Zealand;
E-mail: graham.saunders@waikato.ac.nz