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The low-barrier methyl internal rotation in the rotational spectrum of 3-methylphenylacetylene

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Abstract The rotational spectrum of 3-methylphenylacetylene has been recorded in the 2–8 GHz region using a chirped-pulse broadband microwave spectrometer. Torsion-rotation transition splittings are observed from a tunneling motion along the… Click to show full abstract

Abstract The rotational spectrum of 3-methylphenylacetylene has been recorded in the 2–8 GHz region using a chirped-pulse broadband microwave spectrometer. Torsion-rotation transition splittings are observed from a tunneling motion along the methyl internal rotation axis. The XIAM program was used to characterize the splitting, yielding an internal rotation barrier, V 3 , of 11.4259722 ± 0.00002 cm−1. While this barrier is considered low, fits of A-state only transitions yield a quality, rigid-rotor fit, and are compared to the combined A/E fits. Computationally predicted barriers are estimated between 14.4 and 28.9 cm−1.

Keywords: internal rotation; methyl internal; rotational spectrum; rotation; spectrum methylphenylacetylene

Journal Title: Journal of Molecular Structure
Year Published: 2020

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