Probing the low-barrier hydrogen bond in hydrogen maleate in the gas phase : A photoelectron spectroscopy and ab initio study
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Author(s)
Detail(s)
| Original language | English |
|---|---|
| Pages (from-to) | 10633-10637 |
| Journal / Publication | Journal of Physical Chemistry A |
| Volume | 109 |
| Issue number | 47 |
| Publication status | Published - 1 Dec 2005 |
| Externally published | Yes |
Link(s)
Abstract
The strength of the low-barrier hydrogen bond in hydrogen maleate in the gas phase was investigated by low-temperature photoelectron spectroscopy and ab initio calculations. Photoelectron spectra of maleic and fumaric acid monoanions (cis-/trans-HO 2CCH=CHCO 2 -) were obtained at low temperatures and at 193 nm photon energy. Vibrational structure was observed for trans-HO 2CCH=CHCO 2 - due to the OCO bending modes; however, cis-HO 2CCH=CHCO 2 - yielded a broad and featureless spectrum. The electron binding energy of cis-HO 2CCH=CHCO 2 - is about 1 eV blue-shifted relative to trans-HO 2CCH=CHCO 2 - due to the formation of intramolecular hydrogen bond in the cis-isomer. Theoretical calculations (CCSD(T)/aug-cc-pVTZ and B3LYP/aug-cc-pVTZ) were carried out to estimate the strength of the intramolecular hydrogen bond in cis-HO 2CCH=CHCO 2 -. Combining experimental and theoretical calculations yields an estimate of 21.5 ± 2.0 kcal/mol for the intramolecular hydrogen bond strength in hydrogen maleate. © 2005 American Chemical Society.
Citation Format(s)
Probing the low-barrier hydrogen bond in hydrogen maleate in the gas phase : A photoelectron spectroscopy and ab initio study. / Woo, Hin-Koon; Wang, Xue-Bin; Wang, Lai-Sheng et al.
In: Journal of Physical Chemistry A, Vol. 109, No. 47, 01.12.2005, p. 10633-10637.Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
