Publication
Title
Towards a better understanding of the parameters determining the competition between bromine halogen bonding and hydrogen bonding : an FTIR spectroscopic study of the complexes between bromodifluoromethane and trimethylamine
Author
Abstract
Previous experimental and theoretical studies of various model compounds dissolved in liquid noble gases have shown that iodine halogen bonding can compete with hydrogen bonding and that experimental information on the thermodynamic equilibria present can be derived. To get a more general grasp of the competition between halogen bonding and hydrogen bonding, and to expand the set of experimental data to other, weaker, halogen donors, solutions in liquid krypton containing mixtures of bromodifluoromethane with trimethylamine or the fully deuterated trimethylamine-d9 are studied using FTIR spectroscopy. Analysis of the experimental data obtained is supported by ab initio calculations, statistical thermodynamics and Monte Carlo-Free Energy Perturbation calculations. Careful comparison of the spectra of the monomers and of the mixtures studied, shows that for all solutions studied, only features due to a hydrogen-bonded complex are observed. The experimental complexation enthalpy for this species is determined to be −14.2(4) kJ mol−1.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2018
ISSN
0022-2860
Volume/pages
1165 (2018) , p. 349-355
ISI
000432502800042
Full text (Publisher's DOI)
Full text (open access)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Project info
An experimental and theoretical study into the competition between halogen bonding and hydrogen bonding.
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 04.04.2018
Last edited 20.09.2021
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