| |  Online-Ressource |
|---|
| Verfasst von: | Gottschalk, Hannes C. [VerfasserIn]  |
|---|
| | Poblotzki, Anja [VerfasserIn] |
|---|
| | Fatima, Mariyam [VerfasserIn] |
|---|
| | Obenchain, Daniel A. [VerfasserIn] |
|---|
| | Pérez, Cristóbal [VerfasserIn] |
|---|
| | Antony, Jens [VerfasserIn] |
|---|
| | Auer, Alexander A. [VerfasserIn] |
|---|
| | Baptista, Leonardo [VerfasserIn] |
|---|
| | Benoit, David M. [VerfasserIn] |
|---|
| | Bistoni, Giovanni [VerfasserIn] |
|---|
| | Bohle, Fabian [VerfasserIn] |
|---|
| | Dahmani, Rahma [VerfasserIn] |
|---|
| | Firaha, Dzmitry [VerfasserIn] |
|---|
| | Grimme, Stefan [VerfasserIn] |
|---|
| | Hansen, Andreas [VerfasserIn] |
|---|
| | Harding, Michael E. [VerfasserIn] |
|---|
| | Hochlaf, Majdi [VerfasserIn] |
|---|
| | Holzer, Christof [VerfasserIn] |
|---|
| | Jansen, Georg [VerfasserIn] |
|---|
| | Klopper, Wim [VerfasserIn] |
|---|
| | Kopp, Wassja A. [VerfasserIn] |
|---|
| | Krasowska, Małgorzata [VerfasserIn] |
|---|
| | Kröger, Leif C. [VerfasserIn] |
|---|
| | Leonhard, Kai [VerfasserIn] |
|---|
| | Mogren Al-Mogren, Muneerah [VerfasserIn] |
|---|
| | Mouhib, Halima [VerfasserIn] |
|---|
| | Neese, Frank [VerfasserIn] |
|---|
| | Pereira, Max N. [VerfasserIn] |
|---|
| | Prakash, Muthuramalingam [VerfasserIn] |
|---|
| | Ulusoy, Inga [VerfasserIn] |
|---|
| | Mata, Ricardo A. [VerfasserIn] |
|---|
| | Suhm, Martin A. [VerfasserIn] |
|---|
| | Schnell, Melanie [VerfasserIn] |
|---|
| Titel: | The first microsolvation step for furans |
|---|
| Titelzusatz: | New experiments and benchmarking strategies |
|---|
| Verf.angabe: | Hannes C. Gottschalk, Anja Poblotzki, Mariyam Fatima, Daniel A. Obenchain, Cristóbal Pérez, Jens Antony, Alexander A. Auer, Leonardo Baptista, David M. Benoit, Giovanni Bistoni, Fabian Bohle, Rahma Dahmani, Dzmitry Firaha, Stefan Grimme, Andreas Hansen, Michael E. Harding, Majdi Hochlaf, Christof Holzer, Georg Jansen, Wim Klopper, Wassja A. Kopp, Małgorzata Krasowska, Leif C. Kröger, Kai Leonhard, Muneerah Mogren Al-Mogren, Halima Mouhib, Frank Neese, Max N. Pereira, Muthuramalingam Prakash, Inga S. Ulusoy, Ricardo A. Mata, Martin A. Suhm, Melanie Schnell |
|---|
| E-Jahr: | 2020 |
|---|
| Jahr: | 30 April 2020 |
|---|
| Umfang: | 18 S. |
|---|
| Fussnoten: | Gesehen am 02.07.2020 |
|---|
| Titel Quelle: | Enthalten in: The journal of chemical physics |
|---|
| Ort Quelle: | Melville, NY : American Institute of Physics, 1933 |
|---|
| Jahr Quelle: | 2020 |
|---|
| Band/Heft Quelle: | 152(2020,16) Artikel-Nummer 164303, 18 Seiten |
|---|
| ISSN Quelle: | 1089-7690 |
|---|
| 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. |
|---|
| DOI: | doi:10.1063/5.0004465 |
|---|
| URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext: https://doi.org/10.1063/5.0004465 |
|---|
| | Volltext: https://aip.scitation.org/doi/10.1063/5.0004465 |
|---|
| | DOI: https://doi.org/10.1063/5.0004465 |
|---|
| Datenträger: | Online-Ressource |
|---|
| Sprache: | eng |
|---|
| K10plus-PPN: | 1703321103 |
|---|
| Verknüpfungen: | → Zeitschrift |
|---|
¬The¬ first microsolvation step for furans / Gottschalk, Hannes C. [VerfasserIn]; 30 April 2020 (Online-Ressource)
