Abstract
Allyl acetone was investigated using a combination of quantum chemical calculations and molecular beam Fourier transform microwave spectroscopy. The microwave spectrum was recorded in the frequency range from 10.0 to 14.0GHz. The most abundant conformer in the supersonic jet possesses a C1 symmetry and appears as a pair of enantiomers. The observed conformer does not correspond to the most abundant conformer observed for allyl acetate, which is structurally related to allyl acetone.Here, we report on its structure and dynamics, for which a set of highly accurate rotational and centrifugal distortion constants, as well as the barrier to internal rotation of the acetyl methyl group could be determined with high accuracy. Splittings due to the internal rotation of the methyl group of up to 360MHz were observed in the spectrum. Using the programs XIAM and BELGI-C1, a barrier height (V3) of about 225cm−1 as well as the other molecular parameters were determined. The results obtained from the different codes were subsequently compared to each other. Additionally, the experimental rotational constants were used to validate quantum chemical calculations at different levels of theory.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
