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Singh, Himanshi; Pinacho, Pablo; Obenchain, Daniel A; Quesada-Moreno, María Mar; Schnell, Melanie
Physical chemistry chemical physics : PCCP, 11/2022, Letnik: 24, Številka: 44Journal Article
We present a rotational spectroscopy study of alpha-methoxy phenylacetic acid in the gas phase. This acid is a derivative of mandelic acid and is used in various organic reactions. The conformational landscape of alpha-methoxy phenylacetic acid was explored to gain insight into its intramolecular dynamics. A rich rotational spectrum was obtained using chirped-pulse Fourier transform microwave spectroscopy in the 2-8 GHz range. Five conformers out of six calculated low-energy forms were identified in the spectrum, and the assignment of the 13 C singly substituted isotopologues for the lowest-energy conformer led to its accurate structure determination. Splitting patterns were analyzed and attributed to the internal rotation of a methyl top. The analysis of the non-covalent interactions within the molecule highlights the subtle balance in the stabilization of the different conformers. We thus provide high-level structural and intramolecular dynamics information that is also used to benchmark the performance of quantum-chemical calculations. Five conformers of the flexible molecule alpha-methoxy phenylacetic acid were identified using rotational spectroscopy. The conformational landscape, internal dynamics, and intramolecular interactions were investigated.
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