University of Illinois Urbana-Champaign

Do you even bench, bro?

Obenchain, Daniel A.

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4313.pdf

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https://hdl.handle.net/2142/107671

Description

Title
Do you even bench, bro?
Author(s)
Obenchain, Daniel A.
Issue Date
2020-06-23
Keyword(s)
Structure determination
Date of Ingest
2020-06-26T03:04:49Z
Abstract
In a recent publication by Kraus and Frank,\footnote{\textit{J. Phys. Chem. A} 2018, 122, 21, 4894-4901} 89 computational methods were used to predict the gas-phase geometries of 16 dimers and trimers whose structures we determined using rotational spectroscopy of isotopically substituted species. The experimental data set, called NCDT16, sampled various non-covalent interaction of four categories: dispersion dominated interactions, hydrogen bonded dimers, CH$\cdots\pi$ \& $\pi\cdots\pi$ interactions, and a general category for trimers. For each method, a least-squares structure fit of experimental rotational constants was carried out using the respective predicted geometry as input, and the mean absolute errors were used to gauge the value of the method. The top performing methods of each category, as well as an overall category, are prescribed by the authors. This represents one of the few benchmarking studies of non-covalent interactions against experimental structures in the gas-phase. From the prescribed methods, we test the quality of the benchmarking study. With a focus specifically on CH$\cdots\pi$ interactions, we compare 7 complexes containing a halogenated methane and either acetylene or propyne (a C$\equiv$C bond). All compared complexes have structures determined by rotational spectroscopy. Our computational and fitting methods are outlined, and we discuss the strengths and weaknesses of such a study, with an emphasis on the benefits to spectroscopic research.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/107671
Copyright and License Information
Copyright 2020 is held by the Author(s)

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Abstracts & Presentations - 2020 International Symposium on Molecular Spectroscopy PRIMARY