Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of Ni(II) Complex with 3,3′-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl))Dipyridine

Abstract

A Ni(II) complex of 3,3′-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl)) dipyridine, NiL, has been synthesized and characterized. In the crystal, the Ni(II) ion is in square-planar geometry by coordinating to two pyrrole nitrogen atoms and two azo nitrogen atoms. Anagostic C–H···Ni interactions, as well as C–H···N hydrogen bond were found play important role in the self-assembly of the complex molecules. The intermolecular interactions were evaluated by Hirshfeld surface analysis. Frontier molecular orbitals (HOMO and LUMO), their energy gap and associated reactive parameters were calculated to understand the properties of the complex. UV–Vis spectrum of the complex were also performed.

Graphical Abstract

Anagostic C–H···Ni interactions were found play important role in the crystal of the Ni(II) complex with 3,3'-(-(pentane-3,3-diylbis(1H-pyrrole-5,2-diyl))bis(diazene-2,1-diyl)) dipyridine.