Intermolecular interactions between molecules in various conformational states: The dimer of oxalic acid

Zibo G. Keolopile, Matthew R Ryder, Maciej Gutowski

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

We considered stability of the dimer of oxalic acid. The global minimum energy structure identifi ed by us is stabilized by two inter- and four intramolecular hydrogen bonds, whereas the most stable structure identified in previous studies is supported by two inter- and three intramolecular hydrogen bonds. The latter structure proves to be less stable by 25 meV than the former. The global minimum stability results from a balancing act between a moderately attractive two-body interaction energy and small repulsive one-body terms. We have analyzed zero-point vibrational corrections to the stability of various conformers of oxalic acid and their dimers. We have found that minimum energy structures with the most stabilizing sets of hydrogen bonds have the largest zero-point vibrational energy, contrary to a naive anticipation based on red shifts of OH stretching modes involved in hydrogen bonds. (Formula Presented).

Original languageEnglish
Pages (from-to)7385-7391
Number of pages7
JournalJournal of Physical Chemistry A
Volume118
Issue number35
DOIs
Publication statusPublished - 4 Sep 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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