Synthesis, crystallization and Hirshfeld surface analysis of transition metal carboxylate pentapyridines

Marissa K. Melvin, Brian W. Skelton, Paul K. Eggers, Colin L. Raston

Research output: Contribution to journalArticlepeer-review

Abstract

A new compound 2,6-bis(1,1-di(pyridin-2-yl)ethyl)isonicotinic acid (Py5Me2COOH) was successfully synthesised and metalated with nickel, cobalt and copper to give the corresponding complexes [Co(Py5Me2COO)(OH)]1+(1), [Ni(Py5Me2COO)(H2O)]1+(2) and [Cu4(Py5Me2COO)2(H2O)4(OH)2]4+(3). The complexes were characterized through HD-MS, FT-IR and UV-vis spectroscopic methods. Crystals suitable for single X-ray diffraction were successfully grown and reveals complex1and2maintain the conventional distorted octahedral configuration. Complex3resulted in the formation of a square pyramidal tetra-copper di-ligand structure. Hirshfeld surfaces mapped withdnormand shape index functions were used to give further information on interaction types within the crystal. Analysis of the 2D fingerprint plots shows the dominant interactions within the crystal packing to be H⋯H and O⋯H contacts, with complex1forming a three-dimensional hydrogen bonded polymer. Crystal packing in complex3is strongly influenced by fluorine interactions; (H⋯F) and the packing structure of complex2is shaped by π based interactions. The orientation of these contacts reveals the structure directing effects of the carboxylate, with the weaker aromatic interactions arranging to give priority to the stronger and more directional hydrogen bonds.

Original languageEnglish
Pages (from-to)57-69
Number of pages13
JournalCrystEngComm
Volume24
Issue number1
DOIs
Publication statusPublished - 7 Jan 2022

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