Competition between weak OH⋯π and CH⋯O hydrogen bonds: THz spectroscopy of the C2 H2 -H2 O and C2 H4 -H2 O complexes

The Journal of Chemical Physics
J AndersenR Wugt Larsen

Abstract

THz absorption spectra have been recorded for the weakly bound molecular complexes of H2O with C2H4 and C2H2 embedded in cryogenic neon matrices at 2.8 K. The observation and assignment of a large-amplitude acceptor OH librational mode of the C2H2-H2O complex at 145.5 cm-1 confirms an intermolecular CH⋯O hydrogen-bonded configuration of C2v symmetry with the H2O subunit acting as the hydrogen bond acceptor. The observation and assignment of two large-amplitude donor OH librational modes of the C2H4-H2O complex at 255.0 and 187.5 cm-1, respectively, confirms an intermolecular OH⋯π hydrogen-bonded configuration with the H2O subunit acting as the hydrogen bond donor to the π-cloud of C2H4. A (semi)-empirical value for the change of vibrational zero-point energy of 4.0-4.1 kJ mol-1 is proposed and the combination with quantum chemical calculations at the CCSD(T)-F12b/aug-cc-pVQZ level provides a reliable estimate of 7.1 ± 0.3 kJ mol-1 for the dissociation energy D0 of the C2H4-H2O complex. In addition, tentative assignments for the two strongly infrared active OH librational modes of the ternary C2H4-HOH-C2H4 complex having H2O as a doubly OH⋯π hydrogen bond donor are proposed at 213.6 and 222.3 cm-1. The present findings demonstra...Continue Reading

References

Dec 20, 2002·Angewandte Chemie·Thomas Steiner
Jul 13, 2006·The Journal of Physical Chemistry. a·Justinas CeponkusBengt Nelander
Oct 25, 2006·The Journal of Chemical Physics·R Wugt Larsen, M A Suhm
Oct 21, 2011·The Journal of Chemical Physics·Thomas B Adler, Hans-Joachim Werner
Nov 22, 2011·Journal of Computational Chemistry·Yulia N KaluginaVincent Boudon
Aug 26, 2015·Physical Chemistry Chemical Physics : PCCP·J AndersenR Wugt Larsen
Jan 15, 2016·Physical Chemistry Chemical Physics : PCCP·M HegerR Wugt Larsen

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Citations

Jan 10, 2019·Physical Chemistry Chemical Physics : PCCP·D MihrinR Wugt Larsen
Nov 9, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·D MihrinR Wugt Larsen
Mar 13, 2018·Physical Chemistry Chemical Physics : PCCP·D MihrinR Wugt Larsen
Nov 7, 2019·The Journal of Physical Chemistry. a·Joshua G WassermanJosh J Newby

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