Substituent effects on geometry and bonding properties of asymmetric bifurcated pnicogen bonds: A theoretical study

- Asymmetric bifurcated pnicogen bonds interactions between PX3 (X = F and Cl) molecule and 1,10 phenanthroline derivatives are studied.
- The interaction energies for these complexes vary between −8.8 and −10.0 kcal/mol.
- A good linear correlation was found between the interaction energies and shifts in the 14N nuclear quadrupole coupling constants.