Dehydration of methanediol in aqueous solution: An oniom (QM/MM) study

Satoshi Inaba, W. M C Sameera

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We used ONIOM(QM/MM) method to examine the dehydration of a methanediol in aqueous solution. A methanediol and a small number of water molecules in the proximity of the methanediol are calculated with quantum mechanics (QM), while a number of water molecules far from the methanediol are calculated with molecular mechanics (MM). A molecular dynamical simulation shows that 12 water molecules are located within the hydration shell of a methanediol. The energy barrier for the dehydration of a methanediol decreases when we increase the number of water molecules in the QM region and converges toward a finite value when 12 water molecules are included in the QM region. This indicates a significant effect of water molecules within the hydration shell on the dehydration process of a methanediol in aqueous solution. The dehydration rate calculated with the ONIOM(QM/MM) method agrees well with that obtained from a laboratory experiment.

Original languageEnglish
Pages (from-to)6670-6676
Number of pages7
JournalJournal of Physical Chemistry A
Volume120
Issue number33
DOIs
Publication statusPublished - 2016 Aug 25

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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