Short hydrogen bonds in 2,4-dinitrobenzoic acid complexed with pyridine

Monika Hartl, Luke Daemen, Hans Hartl, Irene Brüdgam, Jürgen Eckert

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The aim of this work was to describe the vibrations connected with the short hydrogen bonds of differing geometries in 2,4-dinitrobenzoic acid and in 2,4-dinitrobenzoic acid complexed in two ratios with pyridine. All three compounds contain short hydrogen bonds either between two acid molecules (OH-O bond) or between acid and pyridine (NH-O bonds) or both. We selectively deuterated the proton of the 2,4-dinitrobenzoic acid molecule involved in the proton transfer to aid in the assignment of the H-bond protonic modes. The compounds have been characterized with single crystal X-ray diffraction, CHN elemental analysis, FT-IR and IINS spectroscopy. We show that our combination of analytical methods with DFT calculations represents a fruitful approach to observe the relationship between the geometries of hydrogen bonds and their dynamics.

Original languageEnglish
Pages (from-to)87-94
Number of pages8
JournalChemical Physics
Volume427
DOIs
StatePublished - Dec 12 2013

Keywords

  • DFT
  • FT-IR
  • IINS
  • Short hydrogen bonds
  • Single crystal XRD

Fingerprint

Dive into the research topics of 'Short hydrogen bonds in 2,4-dinitrobenzoic acid complexed with pyridine'. Together they form a unique fingerprint.

Cite this