Setting up the HyDRA blind challenge for the microhydration of organic molecules

Abstract

The procedure leading to the first HyDRA blind challenge for the prediction of water donor stretching vibrations in monohydrates of organic molecules is described. A training set of 10 monohydrates...

Coupled proton vibrations between two weak acids: the hinge complex between formic acid and trifluoroethanol

“…TTF and TFF trimers are the main species which require careful discrimination. In addition, if there is significant ester formation in the expansion process, the corresponding hydrates of T 22,23 and F 24 and the complexes of the ester with the resulting water 25 or with other ingredients of the expansion need to be monitored. In the present contribution, we show that all these constraints are controllable and that an unambiguous vibrational fingerprint of the OH stretching dynamics of the mixed TF complex can be obtained.…”

Raising the benchmark potential of a simple alcohol-ketone intermolecular balance

“…These conclusions were enabled by linear absorption infrared spectroscopy and chemical substitution, whereas VUV-detected IR spectroscopy reveals a broad vibrational signature which washes out the isomerism of the ketone solvation. In the context of the HyDRA challenge, 57 the complex of 2-butanone with water, for which the triple M,sE,cE-isomerism has already been theoretically discussed, 48 is also of interest.…”

Hydrogen sharing between two nitroxyl radicals in the gas phase and other microsolvation effects on the infrared spectrum of a bulky hydroxylamine

“…34 A stronger band predicted at lower wavenumber due to this hydrogen bonded water OH vibration would be of interest in the context of the HyDRA challenge for monohydrates of organic molecules. 38 It cannot be detected, perhaps due to spectral overlap or anharmonic coupling, rendering the entire w-THo assignment quite uncertain. Figure 3 encodes these computational predictions and focuses on the TH-T complex by deliberately adding T to the expansion.…”