# Engineering Supramolecular Systems with a Bis(pyridyl)azine Derivative and Different Hydrogen and Halogen Donors

## TL;DR

This paper explores how combining a bis(pyridyl)azine compound with different coformers creates new cocrystals, guided by noncovalent interactions like halogen and hydrogen bonds.

## Contribution

The study introduces five new cocrystal systems and highlights the role of halogen and hydrogen bonding in their formation.

## Key findings

- Five new cocrystal systems were formed using a bis-pyridyl-azine and three coformers.
- Halogen and hydrogen bonds were identified as key forces in stabilizing the cocrystals.
- DFT calculations confirmed the role of noncovalent interactions in molecular recognition and self-assembly.

## Abstract

Cocrystal engineering
has become an essential strategy in materials
science, enabling the design of new solid-state systems through the
rational combination of organic components guided by noncovalent interactions.
In this study, the cocrystallization of a bis-pyridyl-azine substrate
with three different coformers, namely, 1,3,5-triiodo-2,4,6-trifluorobenzene,
1,2-diiodotetrafluorobenzene, and 4,4′-biphenol, led to the
formation of five new cocrystal systems. The supramolecular architectures
of these materials were investigated with a focus on the role of halogen
bonding and hydrogen bonding in crystal packing. All observed noncovalent
interactions were investigated using density functional theory (DFT)
calculations carried out with the ωB97XD functional and the
def2-TZVPP. The results emphasize the influence of molecular recognition
in the self-assembly process and reveal how halogen and hydrogen bonds
act as key driving forces in the formation and stabilization of these
cocrystals.