Synthesis, Crystal Structure, Exploration of the Supramolecular Assembly Through Hirshfeld Surface Analysis of the Cadmium(II) Coordination Complexes Obtained From Sodium 5‐Selenoxo‐4,5‐dihydrotetrazol‐1‐ides

Abstract

New Cd(II) coordination compounds III and IV synthesized by reactions of sodium 4‐(2‐methoxyphenyl)‐5‐selenoxo‐4,5‐dihydrotetrazol‐1‐ide I and sodium 5‐selenoxo‐4‐( o ‐tolyl)‐4,5‐dihydrotetrazol‐1‐ide II with cadmium chloride. The synthesized compounds were characterized by advanced NMR spectroscopic techniques, including 1 H, 1 3 C, and 77 SeNMR analyses. The molecular and crystal structures of complexes III and IV were determined by x‐ray diffraction analysis. In both structures III and IV , cadmium center is tetra‐coordinated by two selenium and two nitrogen atoms of the ligands to form distorted tetrahedral geometry. The coordination mode of the ligands in such that each ligand is coordinated with two cadmium centers. Both structures formed 1D coordination polymers. The predominant intermolecular interactions controlling crystal packing in both compounds were identified via Hirshfeld surface analysis. The Hirshfeld surface and 2D fingerprint plots show different distributions of close contacts in III and IV . H···N contacts contribute the most to the fingerprints in III , while H···H contacts most common in IV . These percentages are to be interpreted as relative contact frequencies and not interaction energies. Enrichment‐ratio analysis was used to assess the relative propensity of non‐coordination contacts.