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  Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state

Bernhard, D., Dietrich, F., Fatima, M., Perez, C., Poblotzki, A., Jansen, G., et al. (2017). Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state. Physical Chemistry Chemical Physics, 19, 18076-18088. doi:10.1039/C7CP02967E.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-C5B3-4 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-C5B5-F
Genre: Journal Article

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https://doi.org/10.1039/c7cp02967e (Publisher version)
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 Creators:
Bernhard, Dominic1, Author
Dietrich, Fabian1, Author
Fatima, Mariyam2, 3, Author              
Perez, Cristobal3, Author
Poblotzki, Anja4, Author
Jansen, Georg5, Author
Suhm, Martin A.4, Author
Schnell, Melanie3, Author
Gerhards, Markus1, Author
Affiliations:
1TU Kaiserslautern, Fachbereich Chemie & Research Center Optimas, Erwin-Schroedinger-Straße 52, D-67663 Kaiserslautern, Germany , ou_persistent22              
2International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              
3Max-Planck-Institut für Struktur und Dynamik der Materie, Luruper Chaussee 149, D-22761 Hamburg, Germany, ou_persistent22              
4Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, D-37077 Göttingen, Germany , ou_persistent22              
5Fakultät für Chemie, Universität Duisburg-Essen, Universitätsstraße 5, D-45117 Essen, Germany , ou_persistent22              

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 Abstract: Aromatic ethers such as diphenyl ether (DPE) represent molecules with different docking sites for alcohols leading to competing OH–O and OH–π interactions. In a multi-spectroscopic approach in combination with quantum chemical calculations the complex of DPE with tert-butyl alcohol (t-BuOH) is investigated in the electronic ground state (S0) and the electronically excited state (S1). FTIR, microwave as well as mass- and isomer-selective IR/R2PI spectra are recorded, revealing co-existing OH–O and OH–π isomers in the S0 state. Surprisingly, they are predicted to be of almost equal stability in contrast to the previously investigated DPE–MeOH complex, where the OH–π structure is preferred by both theory and experiment. The tert-butyl group in t-BuOH allows for a simultaneous optimization of hydrogen-bonding and dispersion interactions, which provides a sensitive meeting point between theory and experiment. In the electronically excited state of DPE–t-BuOH, vibrational spectra could be recorded separately for both isomers using UV/IR/UV spectroscopy. In the S1 state the same structural binding motifs are obtained as in the S0 state with the OH–O bond being weakened for the OH–O arrangement and the OH–π interaction being strengthened in the case of the OH–π isomer compared to the S0 state.

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Language(s): eng - English
 Dates: 2017-05-052017-06-212017-06-212017-06-21
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C7CP02967E
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 19 Sequence Number: - Start / End Page: 18076 - 18088 Identifier: ISSN: 1463-9076
CoNE: /journals/resource/954925272413_1