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 with experimentally known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature. The rules for data submissions from computational chemistry groups are outlined and the planned publication procedure after the end of the blind challenge is discussed.

Benchmarking quantum chemical methods for accurate gas-phase structure predictions of carbonyl compounds: the case of ethyl butyrate

“…Still, the continuous improvement and conceptualization of theoretical approaches, aiming to predict experimental outcome without any prior knowledge of the desired result, calls for the joint efforts of theoreticians and experimentalists. In this respect, several blind challenges in numerical quantum chemistry have already been successfully established, such as the GöBenCH [3,4], HyDRA [5], Fe-MAN [6], or the SAMPL6 [7,8] benchmarks. These challenges target important physical chemical properties, such as van der Waals interactions, hydrogen bonding, and proton transfer, to identify methodological limitations and bottlenecks, and allow to push forward the development of new methodologies and composite schemes.…”

“…This is often the case when weak inter-and intra-molecular interactions such as van der Waals interactions play a pivotal role in stabilizing one conformer over the others [11], as well as in flexible molecules of biological interest [17]. On rarer occasions, even seemingly simple molecular targets turn out to ARTICLE PCCP 2 | PCCP, 2019, 00, [1][2][3][4][5][6][7] This journal is © The Royal Society of Chemistry 20xx…”

The first HyDRA challenge for computational vibrational spectroscopy

“…As monohydrates are vibrationally 15 far less characterised than rotationally 16,17 , the topic also leaves enough playground for blind testing. As the layout of this blind test has been described extensively before, 18 we refrain from repeating the experimental tools [19][20][21] and caveats. 22 As detailed in our first publication introducing the challenge 18 , a set of 10 hydrate systems were selected as 'training set', in order for the participants to fine tune or validate beforehand their approaches.…”

“…As the layout of this blind test has been described extensively before, 18 we refrain from repeating the experimental tools [19][20][21] and caveats. 22 As detailed in our first publication introducing the challenge 18 , a set of 10 hydrate systems were selected as 'training set', in order for the participants to fine tune or validate beforehand their approaches. The latter consisted of: acetone (ACE), acetophenone (APH), 1,2,4,5-tetrafluorobenzene (TFB), 1-phenylethanol (POH), imidazole (IMZ), aniline (ANL), dibenzofuran (DBZ), di-tert-butyl nitroxide (DBN), o-cyanophenol (OCP) and cyclobutanone (CBU).…”

Anionic Dimers of Fluorinated Alcohols

“…The drastically reduced complexity of the systems under investigation then allows for their characterization in great detail. Thus, IR, Raman, and microwave spectroscopy, together with quantum chemical calculations, succeeded in unraveling the different conformers populated in R F3 OH monomers, dimers, and trimers. − Moreover, these methods also afforded detailed structural and energetic information on the complexes of R F3 OH with water, , which has also been included in a recent blind challenge for computational chemistry . The primary interaction between the individual molecules in these aggregates corresponds to hydrogen bonding.…”