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  The first microsolvation step for furans: New experiments and benchmarking strategies

Gottschalk, H. C., Poblotzki, A., Fatima, M., Obenchain, D. A., Pérez, C., Antony, J., et al. (2020). The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics, 152(16): 164303. doi:10.1063/5.0004465.

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 Creators:
Gottschalk, Hannes C.1, Author
Poblotzki, Anja1, Author
Fatima, Mariyam2, Author
Obenchain, Daniel A.2, Author
Pérez, Cristóbal2, Author
Antony, Jens3, Author
Auer, Alexander A.4, Author           
Baptista, Leonardo5, Author
Benoit, David M.6, Author
Bistoni, Giovanni7, Author           
Bohle, Fabian3, Author
Dahmani, Rahma8, Author
Firaha, Dzmitry9, Author
Grimme, Stefan3, Author
Hansen, Andreas3, Author
Harding, Michael E.10, Author
Hochlaf, Majdi8, Author
Holzner, Christof11, Author
Jansen, Georg12, Author
Klopper, Wim11, Author
Kopp, Wassja A.9, AuthorKrasowska, Małgorzata4, Author           Kröger, Leif C.9, AuthorLeonhard, Kai9, AuthorMogren Al-Mogren, Muneerah13, AuthorMouhib, Halima8, AuthorNeese, Frank14, Author           Pereira, Max N.5, AuthorPrakash, Muthuramalingam15, AuthorUlusoy, Inga S.16, AuthorMata, Ricardo A.1, AuthorSuhm, Martin A.1, AuthorSchnell, Melanie2, Author more..
Affiliations:
1Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, 37077 Göttingen, Germany, ou_persistent22              
2Deutsches Elektronen-Synchrotron, Notkestr. 85, 22607 Hamburg, Germany, ou_persistent22              
3Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstrasse 4, 53115 Bonn, Germany, ou_persistent22              
4Research Group Auer, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541705              
5Departamento de Química e Ambiental, Universidade do Estado do Rio de Janeiro, Faculdade de Tecnologia, Resende, RJ, Brazil, ou_persistent22              
6Department of Physics and Mathematics, E. A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials Chemistry, University of Hull, Hull HU6 7RX, United Kingdom, ou_persistent22              
7Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
8Université Gustave Eiffel, COSYS/LISIS, 5 Blvd. Descartes, 77454 Marne-La-Vallée, France, ou_persistent22              
9Lehrstuhl für Technische Thermodynamik, RWTH Aachen University, 52062 Aachen, Germany, ou_persistent22              
10Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany, ou_persistent22              
11Theoretical Chemistry Group, Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), P.O. Box 6980, 76049 Karlsruhe, Germany, ou_persistent22              
12Fakultät für Chemie, Universität Duisburg-Essen, Universitätsstr. 5, 45117 Essen, Germany, ou_persistent22              
13Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia, ou_persistent22              
14Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
15Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur 603 203, Tamil Nadu, India, ou_persistent22              
16Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany, ou_persistent22              

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 Abstract: The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrared and microwave spectra in supersonic jet expansions are used to quantify the docking preference and some relevant quantum states of the model complexes. Microwave spectroscopy strictly rules out in-plane docking of methanol as opposed to the top coordination of the aromatic ring. Contrasting comparison strategies, which emphasize either the experimental or the theoretical input, are explored. Within the harmonic approximation, only a few composite computational approaches are able to achieve a satisfactory performance. Deuteration experiments suggest that the harmonic treatment itself is largely justified for the zero-point energy, likely and by design due to the systematic cancellation of important anharmonic contributions between the docking variants. Therefore, discrepancies between experiment and theory for the isomer abundance are tentatively assigned to electronic structure deficiencies, but uncertainties remain on the nuclear dynamics side. Attempts to include anharmonic contributions indicate that for systems of this size, a uniform treatment of anharmonicity with systematically improved performance is not yet in sight.

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Language(s): eng - English
 Dates: 2020-02-112020-04-302020-04-30
 Publication Status: Published in print
 Pages: 17
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/5.0004465
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 152 (16) Sequence Number: 164303 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226