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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy

by
Salvatore Boi
1,
Sonia Melandri
1,2,3,
Luca Evangelisti
2,3,4 and
Assimo Maris
1,2,*
1
Department of Chemistry G. Ciamician, University of Bologna, 40126 Bologna, Italy
2
Interdepartmental Centre for Industrial Aerospace Research (CIRI Aerospace), University of Bologna, 47521 Cesena, Italy
3
Interdepartmental Centre for Industrial Agrifood Research (CIRI Agrifood), University of Bologna, 47121 Forlì, Italy
4
Department of Chemistry G. Ciamician, U.O.S. Ravenna, University of Bologna, 48123 Ravenna, Italy
*
Author to whom correspondence should be addressed.
Molecules 2024, 29(24), 5842; https://doi.org/10.3390/molecules29245842
Submission received: 16 November 2024 / Revised: 4 December 2024 / Accepted: 9 December 2024 / Published: 11 December 2024
Versions Notes

Abstract

The rotational spectrum of 2′-hydroxyacetophenone has been recorded and assigned for the first time using a Stark-modulated free-jet absorption millimeter-wave (FJ-AMMW) spectrometer in the 59.6–74.5 GHz frequency range. The most stable conformer has been detected and assigned: A = 2277.076(11), B = 1212.113(5) and C = 795.278(5) MHz. It is characterized by a Cs symmetry where a strong hydrogen bond between the acetyl oxygen atom and the hydroxyl atom takes place. The transition lines show a fine structure due to the internal rotation of the methyl group, which allowed the determination of a V3 = 565.1(5) cm−1 barrier. The corresponding tunneling splittings have been estimated to be 51 MHz. Calculations at the B3LYP-D3(BJ)/Def2-TZVP level underestimate the height of the barrier by about 156 cm−1. This value decreases to 25 cm−1 with MP2/aug-cc-pVTZ.
Keywords: rotational spectroscopy; methyl internal rotation; molecular structure; aromatic molecules; supersonic expansion rotational spectroscopy; methyl internal rotation; molecular structure; aromatic molecules; supersonic expansion

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MDPI and ACS Style

Boi, S.; Melandri, S.; Evangelisti, L.; Maris, A. Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy. Molecules 2024, 29, 5842. https://doi.org/10.3390/molecules29245842

AMA Style

Boi S, Melandri S, Evangelisti L, Maris A. Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy. Molecules. 2024; 29(24):5842. https://doi.org/10.3390/molecules29245842

Chicago/Turabian Style

Boi, Salvatore, Sonia Melandri, Luca Evangelisti, and Assimo Maris. 2024. "Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy" Molecules 29, no. 24: 5842. https://doi.org/10.3390/molecules29245842

APA Style

Boi, S., Melandri, S., Evangelisti, L., & Maris, A. (2024). Molecular Structure and Internal Dynamics of 2′-Hydroxyacetophenone by Free-Jet Absorption Millimeter-Wave Spectroscopy. Molecules, 29(24), 5842. https://doi.org/10.3390/molecules29245842

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