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Surprising enhancing effect of methyl group on the strength of O⋯XF and S⋯XF (X=Cl and Br) halogen bonds
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The role of methyl group in H2O⋯XF and H2S⋯XF (X=Cl and Br) halogen-bonded complexes has been investigated with quantum chemical calculations. The halogen bond in the H2O⋯XF complexes is stronger than that in the H2S⋯XF complexes. However, the S⋯X halogen bond is stronger than the O⋯X one with the increase of methyl number. The result shows that the methyl group in the halogen acceptor has a positive contribution to the formation of halogen bond and there is a positive nonadditivity of methyl groups. Surprisingly, the methyl groups in dimethyl sulfide causes an increase of 150% for the interaction energy of S⋯Cl halogen bond. The natural bond orbital analyses have been performed to unveil the mechanism of the methyl group in the halogen bonding formation.
Title: Surprising enhancing effect of methyl group on the strength of O⋯XF and S⋯XF (X=Cl and Br) halogen bonds
Description:
The role of methyl group in H2O⋯XF and H2S⋯XF (X=Cl and Br) halogen-bonded complexes has been investigated with quantum chemical calculations.
The halogen bond in the H2O⋯XF complexes is stronger than that in the H2S⋯XF complexes.
However, the S⋯X halogen bond is stronger than the O⋯X one with the increase of methyl number.
The result shows that the methyl group in the halogen acceptor has a positive contribution to the formation of halogen bond and there is a positive nonadditivity of methyl groups.
Surprisingly, the methyl groups in dimethyl sulfide causes an increase of 150% for the interaction energy of S⋯Cl halogen bond.
The natural bond orbital analyses have been performed to unveil the mechanism of the methyl group in the halogen bonding formation.
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