E. Tupikina

Beyond the Isolated Halogen-Bond Dimer: Cooperative and Anticooperative Motifs in C6F4I2···HMTA.

Halogen bonding (XB) is often analyzed in terms of isolated dimers, yet under realistic solution conditions, it coexists with a dense, rapidly fluctuating network of weaker contacts whose net effect on bond strength is difficult to quantify. Here, we combine gas-phase quantum-chemical calculations with explicit-solvent...