Cite this publication
Cooperative and anticooperative mixed trimers of HCl and methanol
Weimann, M.; Farnik, M.; Suhm, M. A. ; Alikhani, M. E. & Sadlej, J. (2006)
Journal of Molecular Structure, 790(1-3) pp. 18-26. 16th International Conference on Horizons in Hydrogen Bond Research, Roskilde, DENMARK.
Amsterdam: Elsevier Science Bv. DOI: https://doi.org/10.1016/j.molstruc.2005.12.015
Documents & Media
- Weimann, Marcus; Farnik, Michal; Suhm, Martin A. ; Alikhani, M. E.; Sadlej, Joanna
- In the hydrogen-bonded complex between two HCl molecules and one methanol unit, there are two isomers with similar energies. A cyclic isomer profits from hydrogen bond cooperativity, whereas a converging structure, in which both HCl molecules bind to the lone pairs of methanol, profits from the good acceptor quality of methanol. The latter compensates for anticooperative three-body forces, which arise from the competition of the HCl units for acceptor electron density. This theoretical prediction is supported by FT-IR spectra of supersonic jet expansions, in which both mixed trimers are tentatively assigned along with the mixed dimer of HCl and methanol based on their O-H and Cl-H stretching bands. (c) 2006 Elsevier B.V. All rights reserved.
- Issue Date
- Elsevier Science Bv
- Journal of Molecular Structure
- Institut für Physikalische Chemie
- 16th International Conference on Horizons in Hydrogen Bond Research
- Conference Place
- Roskilde, DENMARK