Structural studies on banana oil,isoamyl acetate,by means of microwave spectroscopy and quantum chemical calculations |
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| Authors: | LW Sutikdja D Jelisavac W Stahl I Kleiner |
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| Institution: | 1. Institute of Physical Chemistry , RWTH Aachen University , Landoltweg 2 , D-52074 Aachen , Germany lilian.sutikdja@rwth-aachen.de;3. Institute of Physical Chemistry , RWTH Aachen University , Landoltweg 2 , D-52074 Aachen , Germany;4. Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA) , UMR 7583 CNRS/IPSL?-?Universités Paris-7 et -Est) , 61 avenue du Général de Gaulle , F-94010 Créteil cedex , France |
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| Abstract: | The rotational spectrum of isoamyl acetate, H3C–COO–(CH2)2–CH(CH3)2, has been recorded and assigned using a molecular beam Fourier transform microwave (MB-FTMW) spectrometer in the frequency range of 3–26.5?GHz. One conformer has been observed. By comparing the spectroscopic data with the quantum chemical data, it was found that the conformer observed does not have Cs symmetry. The rotational and centrifugal distortion constants were determined. The barrier to internal rotation of the acetate methyl group was found to be 93.98?cm?1. Due to the high number of the conformers, a systematic nomenclature will be presented. |
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| Keywords: | banana oil isoamyl acetate internal rotation quantum chemistry calculation microwave spectroscopy |
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