Authors: Endo, Yasuki; Chung, Chen-An; Witek, Henryk A.; Cabezas, Carlos; Lee, Yuan-Pern


Publication date: 2023/10/10

DOI: 10.1021/acs.jpca.3c05553

Abstract: Pure rotational transitions of methacrolein oxide (MACRO) were observed by Fourier-transform microwave spectroscopy. Among the four low-lying conformers existing within an energy window of 3 kcal/mol, only the lowest-energy conformer, the anti-trans conformer, was detected in a discharged jet of a 1,3-diiode-2-methylprop-1-ene and O-2 mixture diluted in Ar. Nineteen pure rotational transitions, in the frequency range from 10 to 25 GHz, most of them showing A/E splitting due to the methyl-top internal rotation, were observed and analyzed by the XIAM program, yielding the internal rotation barrier of 559 cm(-1), which very well agrees with a theoretically calculated value, 558 cm(-1), at the CCSD(T)/cc-pVTZ level of theory.