Multi-centred hydrogen bonds between water and perchlorate anion

ABSTRACT

Results of classical molecular dynamics simulations are presented for the re-orientational dynamics of water hydrogen bonded to perchlorate anion. Different mechanisms of bond formation are presented. Due to its regular tetrahedron geometry the perchlorate anion can make classical as well as bifurcated and trifurcated hydrogen bonds. The angular variation of water in the first solvation shell of perchlorate suggests the transitional character of multi-centred hydrogen bonds. As a result water molecules can slide around the anion.

KEYWORDS:

• Hydrogen bond
• bifurcated
• trifurcated
• perchlorate
• water
• jump mechanism

Disclosure statement

No potential conflict of interest was reported by the authors.