Structure and dynamics of dodecaborate clusters in water

TY - JOUR

T1 - Structure and dynamics of dodecaborate clusters in water

AU - Karki, Khadga

AU - Gabel, Detlef

AU - Roccatano, Danilo

PY - 2012/5/7

Y1 - 2012/5/7

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84860657945&partnerID=8YFLogxK

U2 - 10.1021/ic300223z

DO - 10.1021/ic300223z

M3 - 文章

C2 - 22486233

AN - SCOPUS:84860657945

SN - 0020-1669

VL - 51

SP - 4894

EP - 4896

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 9

ER -