The many forms of alpha-methoxy phenylacetic acid in the gas phase: flexibility, internal dynamics, and their intramolecular interactions
| Autor: | Himanshi Singh, Pablo Pinacho, Daniel A. Obenchain, María Mar Quesada-Moreno, Melanie Schnell |
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| Rok vydání: | 2022 |
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| Zdroj: | Physical chemistry, chemical physics 24, 27312-27320 (2022). doi:10.1039/D2CP03962A special issue: "Benchmark Experiments for Numerical Quantum Chemistry" |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | Physical chemistry, chemical physics 24, 27312 - 27320 (2022). doi:10.1039/D2CP03962A special issue: "Benchmark Experiments for Numerical Quantum Chemistry" 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 ouf of six low-energy forms were identified in the spectrum, and the assignment of the 13C 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 highlight the subtle balance in the stabilization of the different conformers. We thus provide high-level structural and intramolecular dynamics information that can be used to benchmark the performance of quantum-chemical calculations Published by RSC Publ., Cambridge |
| Databáze: | OpenAIRE |
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