The strong halogen bond in thiirane...ClF

What is it about?

For a series of complexes it has been shown that a halogen bond involving ClF has generally the same strength as a hydrogen bond involving HCl. However, using quantum chemical methods it is shown that the halogen bond with thiirane is twice as strong as the hydrogen bond. A number of techniques are used to demonstrate that the reason for the enhanced interaction strength is a significantly greater amount of charge transfer.

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Why is it important?

Fields such as nanomaterials and crystal engineering could benefit greatly from strong directionality and enhanced interaction strength, which is exactly what the thiirane...ClF system possesses. The methods used in this investigation could also be used to identify other complexes with similar properties - known as Mulliken inner complexes.