Abstract
Halogen bonds resemble hydrogen bonds in many aspects. How do the properties of halogen bonds change when confined to nanoregion? In order to explore this, we have encapsulated a halogen bonded complex, CH3Br⋯NH3 inside C60 fullerene and studied their properties using density functional theory and quantum theory of atoms in molecule. Our findings show that the geometry of CH3Br⋯NH3 complex is appreciably bent inside C60, interaction becomes covalent with larger interaction energy, unlike free CH3Br⋯NH3 complex, which is linear with closed shell interaction. Thus, the halogen bonded complexes show quite different properties at nanoscale.
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