2,2'-Ethyl-enediisoquinolinium dibromide dihydrate

Area of Science:

• Crystal chemistry
• Supramolecular chemistry

Background:

• Understanding the intermolecular forces governing crystal packing is crucial in materials science.
• The study of organic dications provides insights into charge-transfer complexes and novel electronic materials.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(20)H(18)N(2) (2+)·2Br(-)·2H(2)O.
• To identify and analyze the intermolecular interactions, including hydrogen bonding and π-π stacking, that dictate the compound's solid-state architecture.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional arrangement of atoms within the crystal lattice.
• Analysis of the crystal structure involved identifying hydrogen bond donors and acceptors, as well as quantifying π-π stacking interactions.

Main Results:

• The crystallographic analysis confirmed the presence of a complete dication, C(20)H(18)N(2) (2+), symmetrically generated by a crystallographic center.
• Key intermolecular interactions identified include O-H⋯Br, C-H⋯Br, and C-H⋯O hydrogen bonds.
• π-π stacking interactions were observed, with the shortest centroid-centroid separation measured at 3.657(2) Å, contributing to the overall crystal packing.

Conclusions:

• The crystal structure is stabilized by a combination of hydrogen bonding and π-π stacking interactions.
• The findings provide a detailed understanding of the supramolecular assembly in this organic dication system.
• This structural information is valuable for the design of new materials with tailored electronic or optical properties.