Methyl Internal Rotation in the Microwave Spectrum of o-Methyl Anisole
| Autor: | Ha Vinh Lam Nguyen, Wolfgang Stahl, Halima Mouhib, Lynn Ferres |
|---|---|
| Přispěvatelé: | Institute of Physical Chemistry [Aachen] ( IPC ), Rheinisch-Westfälische Technische Hochschule Aachen ( RWTH ), Rheinisch-Westfälische Technische Hochschule Aachen University (RWTH), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Rheinisch-Westfälische Technische Hochschule Aachen (RWTH) |
| Rok vydání: | 2017 |
| Předmět: |
Analytical chemistry
02 engineering and technology 010402 general chemistry 01 natural sciences chemistry.chemical_compound symbols.namesake rotational spectroscopy Ab initio quantum chemistry methods Physical and Theoretical Chemistry Conformational isomerism ComputingMilieux_MISCELLANEOUS microwave spectroscopy Spectrometer ab initio calculations 021001 nanoscience & nanotechnology Anisole structure determination Atomic and Molecular Physics and Optics 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Fourier transform chemistry internal rotation [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry symbols Rotational spectroscopy 0210 nano-technology Microwave Methyl group |
| Zdroj: | ChemPhysChem ChemPhysChem, Wiley-VCH Verlag, 2017, 18 (14), pp.1855-1859. 〈10.1002/cphc.201700276〉 ChemPhysChem, Wiley-VCH Verlag, 2017, 18 (14), pp.1855-1859. ⟨10.1002/cphc.201700276⟩ |
| ISSN: | 1439-7641 1439-4235 |
| DOI: | 10.1002/cphc.201700276〉 |
| Popis: | International audience; The microwave spectrum of o‐methyl anisole (2‐methoxytoluene), CH3OC6H4CH3, has been measured by using a pulsed molecular jet Fourier transform microwave spectrometer operating in the frequency range 2–26.5 GHz. Conformational analysis using quantum chemical calculations at the MP2/6–311++G(d,p) level of theory yields only one stable conformer with a Cs structure, which was assigned in the experimental spectrum. A–E splittings due to the internal rotation of the ring methyl group could be resolved and the barrier to internal rotation was determined to be 444.05(41) cm−1. The experimentally deduced molecular parameters such as rotational and centrifugal distortion constants as well as the torsional barrier of the ring methyl group are in agreement with the calculated values. |
| Databáze: | OpenAIRE |
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