Ab initio study on the resonance effect in the hydrogen- and halogen-bonded complexes of hypohalous acids with formamide and its derivatives

Abstract Ab initio calculations have been performed to study the hydrogen bonded and halogen bonded complexes formed between hypohalous acids with formamide and its derivatives. The two-way effects exist in all the hydrogen bonded and halogen bonded complexes. The calculational results show that the hydrogen bonded complexes are more favored than the halogen bond complexes. The nature of the halogen atom R has relatively little impact on the strength of the hydrogen bond, whereas it has a prominent influence on the strength of the halogen bonds.