gem -Dibromovinyl phthalonitriles: synthesis, structure elucidation, Hirshfeld surface analysis and energy framework calculations

A series of versatile phthalocyanine precursors, consisting of gem -dibromovinyl phthalonitrile derivatives, were synthesized and characterized by various spectroscopic techniques. The assigned structures were further supported by X-ray crystallographic techniques. The crystal structures showed prim...

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Bibliographic Details
Published in:New journal of chemistry 2024-04, Vol.48 (14), p.6350-6366
Main Authors: Ali, Hasrat, van Lier, Johan E.
Format: Article
Language:English
Subjects:
Crystallography
Mathematical analysis
Surface analysis (chemical)
Three dimensional analysis
Topology
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Summary:A series of versatile phthalocyanine precursors, consisting of gem -dibromovinyl phthalonitrile derivatives, were synthesized and characterized by various spectroscopic techniques. The assigned structures were further supported by X-ray crystallographic techniques. The crystal structures showed primarily C–H⋯N, C–H⋯Br, C–Br⋯N and π⋯π interactions. The overall intermolecular interactions in the structures were quantified and fully described by Hirshfeld surface analysis. In addition, energy-frame calculations were used to analyse the three-dimensional topology of the crystal packing. The dispersion energy framework of all compounds was shown to be dominant over the electrostatic framework.
ISSN:1144-0546
1369-9261
DOI:10.1039/D3NJ04853E