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RESEARCH ARTICLE

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, Hamilton 3240, 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.


Article Information


Identifiers and Pagination:

Year: 2019
Volume: 6
First Page: 66
Last Page: 73
Publisher Id: CHEM-6-66
DOI: 10.2174/1874842201906010066

Article History:

Received Date: 03/10/2019
Revision Received Date: 21/10/2019
Acceptance Date: 31/10/2019
Electronic publication date: 31/12/2019
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




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