Microwave spectra of 2-phenylethyl methyl ether and 2-phenylethyl methyl ether-argon: Conformation-dependent tunneling and complexation
| Autor: | Michael J. Tubergen, Ranil M. Gurusinghe |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Argon 010304 chemical physics chemistry.chemical_element Ether 010402 general chemistry 01 natural sciences Atomic and Molecular Physics and Optics Spectral line 0104 chemical sciences Crystallography symbols.namesake chemistry.chemical_compound Fourier transform Monomer chemistry 0103 physical sciences symbols Rotational spectroscopy Physics::Chemical Physics Physical and Theoretical Chemistry Conformational isomerism Spectroscopy Quantum tunnelling |
| Zdroj: | Journal of Molecular Spectroscopy. 346:13-18 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/j.jms.2017.12.012 |
| Popis: | High-resolution rotational spectra were recorded for 2-phenylethyl methyl ether and the 2-phenylethyl methyl ether – argon complex using a cavity-based Fourier transform microwave spectrometer. The spectra were assigned to the aao and g−ao monomer conformations and the g−ao – argon complex. Small tunneling splittings arising from more than one internal motion were resolved for eight transitions of the aao conformer; no tunneling splittings were observed in the spectra of the g−ao conformer or the argon complex. The calculated barriers (ωB97XD/6-311++G(d,p)) for methyl and phenyl internal rotations were found to be very similar for both conformers. The observation of tunneling splittings is limited to the aao conformer by relatively large barriers for the internal motions and sensitivity to the rotor axis angles within the two conformers. |
| Databáze: | OpenAIRE |
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