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Conformational polymorphism in a cobalt(II) dithiocarbamate complex
Jetnipat Songkerdthong1, Phimphaka Harding1, David J Harding1
1Functional Materials and Nanotechnology Center of Excellence, Walailak University, Thasala, Nakhon Si Thammarat 80160, Thailand.
Acta Crystallographica. Section C, Structural Chemistry
|September 5, 2020
Summary
Two distinct crystal forms of a cobalt complex, [TpPh2Co(S2CNBu2)], were synthesized. These polymorphs exhibit different molecular geometries and intermolecular interactions, influencing their solid-state structures.
Area of Science:
- Coordination Chemistry
- Crystallography
- Solid-State Chemistry
Background:
- Cobalt complexes with dithiocarbamate and hydroborate ligands are of interest for their diverse coordination geometries.
- Polymorphism, the ability of a compound to crystallize in multiple forms, can significantly impact material properties.
Purpose of the Study:
- To synthesize and characterize two distinct conformational polymorphs of a novel cobalt(II) complex.
- To investigate the structural differences and intermolecular interactions between these polymorphs.
Main Methods:
- Recrystallization from different solvent systems (dichloromethane-methanol and acetonitrile) to isolate polymorphs.
- Single-crystal X-ray crystallography at 150 K to determine precise atomic arrangements.
- Infrared (IR) spectroscopy for vibrational analysis.
- Hirshfeld surface analysis to quantify intermolecular interactions.
Main Results:
- Two polymorphs, 1a (orthorhombic, Pbca) and 1b (triclinic, P-1), were obtained.
- Polymorph 1a features a trans orientation of butyl groups and an intermediate five-coordinate geometry.
- Polymorph 1b exhibits a cis orientation of butyl groups and a square-pyramidal geometry.
- Hirshfeld analysis indicated 1a favors C-H...S interactions, while 1b favors C-H...π interactions.
Conclusions:
- The crystallization conditions dictate the conformational polymorph and resulting coordination geometry of the cobalt complex.
- Subtle differences in ligand orientation lead to variations in intermolecular interactions and crystal packing.
- Understanding polymorphism is crucial for controlling the solid-state properties of coordination compounds.
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