The nature of halogen bonding under different dielectric conditions remains underexplored, especially for inorganic systems. The structural and energetic properties of model halogen bonded complexes (R 3 MÀ I-NH 3 for R = H and F, and M = C, Si, and Ge) are examined computationally for relative permittivities between 1 and 109 using an implicit solvent model. We confirm and assess the exceptionally high maximum potentials at the sigma hole on I (V s,max ) in F 3 GeÀ I relative to cases where M = C or Si. In particular, Ge far outperforms Si in mediating inductive effects. Linear relationships, typically with R 2 > 0.97, are identified between V s,max , the full point charge on I in R 3 MÀ I, and the interaction energy, and optimized I-N distance in the complexes. An anomalous trend is identified in which, for each M, F 3 MÀ I-NH 3 becomes less stable as the optimized I-N distance gets shorter in different dielectric environments; it is explained using the FÀ I-NH 3 complex as a reference.
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