Structure and dynamics of dodecaborate clusters in water

Khadga Karki, Detlef Gabel, Danilo Roccatano*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

44 Scopus citations


We have studied using molecular dynamics simulations the interaction of the dodecaborate anion, B 12H 12 2-, and its amino, trimethyl, and triethyl derivatives with water molecules. We found peculiar organization of the water molecules in the first solvation shell with the formation of a dihydrogen bond between the hydrogen atoms of the anions and the hydrogen atoms of the water molecules. The simulations also show that the organization of the hydration shell is strongly influenced by the substituents in the anions. These differences are likely to play an important role in understanding the interaction of the anions with biological systems like membranes and proteins in aqueous environments.

Original languageEnglish
Pages (from-to)4894-4896
Number of pages3
JournalInorganic Chemistry
Issue number9
StatePublished - 7 May 2012
Externally publishedYes


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