<P>The like-charge ion pairings of hydronium and hydroxide were investigated using both ab initio cluster calculations and QM/MM-MD aqueous simulations. While only a two-water-bridged H3O+(H2O)(2)H3O+ is found in hydronium cluster calculations, ...
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https://www.riss.kr/link?id=A107480018
2015
-
SCI,SCIE,SCOPUS
학술저널
16233-16237(5쪽)
0
상세조회0
다운로드다국어 초록 (Multilingual Abstract)
<P>The like-charge ion pairings of hydronium and hydroxide were investigated using both ab initio cluster calculations and QM/MM-MD aqueous simulations. While only a two-water-bridged H3O+(H2O)(2)H3O+ is found in hydronium cluster calculations, ...
<P>The like-charge ion pairings of hydronium and hydroxide were investigated using both ab initio cluster calculations and QM/MM-MD aqueous simulations. While only a two-water-bridged H3O+(H2O)(2)H3O+ is found in hydronium cluster calculations, three clusters of HO-(H2O)(2)HO-, HO-(H2O)(3)HO- and HO-(H2O)(4)HO- are stable dihydroxide aggregates. In addition, an interesting yet very stable parallelogram structure of [O-H...H-O](2-) without any bridging water was also discovered using QM/MM-MD simulations. According to our analysis, its unique structure reduces the electrostatic repulsion and allows stable coordination with solvents at the same time. In conclusion, hydroxide can formstronger like-ion pairs than hydronium in aqueous solutionmostly due to its versatile coordination ability with solvents.</P>
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