Structural diversity in the solid-state architectures of bis(4-pyridyl)acetylene and its derivatives

Ibukun Oluwaseun Shotonwa; Rene Theodoor Boere

doi:10.5155/eurjchem.11.1.6-14.1946

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Published: Mar 31, 2020

DOI: https://doi.org/10.5155/eurjchem.11.1.6-14.1946

Keywords:

Fddd, Crystals, Co-crystals, Fingerprint plots, Hirshfeld surface, Electrostatic potential

Section

Research Article

Issue

Vol. 11 No. 1 (2020): March 2020

Dates

Received 2019-12-14
Accepted 2020-02-01
Published 2020-03-31

Ibukun Oluwaseun Shotonwa

Department of Chemistry, Faculty of Science, Lagos State University, Ojo, Lagos, 102101, Nigeria

http://orcid.org/0000-0002-5364-717X

Rene Theodoor Boere

Department of Chemistry and Biochemistry, University of Lethbridge, 4401 University Drive West, Lethbridge, Alberta, T1K3M4, Canada

http://orcid.org/0000-0003-1855-360X

Abstract

The crystals of bis(4-pyridyl)acetylene are orthorhombic and belong to the space group Fddd. Solid-state investigation using conventional and Hirshfeld analytical techniques revealed valuable data and structural diversities that explain the wide gap between established crystal reports of co-crystals and metal organic frameworks and the pure form of the title compound. Hirshfeld surface analysis in this wise has proved to be a useful tool in unravelling complex intermolecular interactions and simplifying them at the 2D and 3D levels using sub-tools such as fingerprint plots and electrostatic potential surfaces. Both techniques have shown that the H∙∙∙N_pyr interactions in the title compound are shorter than those in its polymorphic counterpart by 0.2 Å. The more stable network provided by hetero-molecular interactions in co-crystals and metal complexes of bis(4-pyridyl)acetylene shed light on their lengthy existence compared to the less favorable homo-molecular interactions in pure molecules of bis(4-pyridyl)acetylene.

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Shotonwa, I. O.; Boere, R. T. Structural Diversity in the Solid-State Architectures of bis(4-pyridyl)acetylene and Its Derivatives. Eur. J. Chem. 2020, 11, 6-14.

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Supporting Agencies

Natural Sciences and Engineering Research Council of Canada, University of Lethbridge, Canada, Lagos State University, Nigeria.

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