AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE SOLVATION OF FORMATE ION AND FORMIC ACID IN WATER
Publication in refereed journal

香港中文大學研究人員

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其它資訊
摘要Formate ion and formic acid are linked in water by the equilibrium for the acidic dissociation of formic acid, which as the simplest carboxylic acid is an important model system. In this study, the microscopic details of the solvation around a formate ion and around a formic acid molecule in aqueous solution are explored by ab initio molecular dynamics simulations, at 300, 500, 700, and 900 K. The formate ion exerts a strong influence on the surrounding solvent molecules by hydrogen bonding, which restricts the access of other water molecules. With rising temperature, the hydrogen bonds are disrupted, and the space around formic acid becomes more accessible. Solvation of the formic acid is marked by its partial dissociation to produce a proton, and the hydrogen bond interaction around a formic acid is not as strong as that around a formate ion. The acidic dissociation becomes less favorable as temperature rises, which indicates a lesser catalytic role for the water molecules in the thermal dissociation of formic acid.
著者Chen QB, Liu ZF, Wong CH
期刊名稱Journal of Theoretical and Computational Chemistry
出版年份2012
月份10
日期1
卷號11
期次5
出版社WORLD SCIENTIFIC PUBL CO PTE LTD
頁次1019 - 1032
國際標準期刊號0219-6336
電子國際標準期刊號1793-6888
語言英式英語
關鍵詞Ab initio molecular dynamics; formic acid; free energy; solvation
Web of Science 學科類別Chemistry; Chemistry, Multidisciplinary; CHEMISTRY, MULTIDISCIPLINARY

上次更新時間 2020-30-11 於 00:14