Theoretical structural and spectroscopic characterization of peroxyacetic acid (CH<sub>3</sub>–CO–OOH): study of the far infrared region

Brahem, Sinda; Missaoui, Dorsaf; Yazidi, Ounaies; Najar, Faouzi; Senent, María Luisa

doi:10.1039/d3cp05783f

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“…The rate V 3 CH 3 OCH 2 OH / V 3 CH 3 COCH 2 OH is of the order of magnitude of V 3 DME / V 3 Acetone = 990:245 cm –1 . , Methyl torsional barriers are much higher in ethers than in ketones. For comparison, we provide barriers of other molecules containing similar functional groups such as isopropyl alcohol, peroxyacetic acid, methanol, and methyl acetate computed to be ∼1170, ∼89, ∼378, and ∼413 cm –1 , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The variational model has been employed for previous studies of other organic nonrigid species such as ethylene glycol, , isopropyl alcohol, peroxyacetic acid, and hydroxyacetone, CH 3 COCH 2 OH . This last ketone shares properties with the MeOCH 2 OH ether, in the same way as acetone and DME, which show two interacting methyl groups. , In this paper, we compare the behavior of these pairs of molecules.…”

Section: Introductionmentioning

confidence: 99%

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The Far-Infrared Spectrum of Methoxymethanol (CH₃–O–CH₂OH): A Theoretical Study

Missaoui,

Brahem,

Najar

et al. 2024

ACS Earth Space Chem.

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Methoxymethanol (CH 3 OCH 2 OH), an oxygenated volatile organic compound of low stability detected in the interstellar medium, represents an example of nonrigid organic molecules showing various interacting and inseparable large-amplitude motions. The species discloses a relevant coupling among torsional modes, strong enough to prevent complete assignments using effective Hamiltonians of reduced dimensionality. Theoretical models for rotational spectroscopy can improve if they treat three vibrational coordinates together. In this paper, the nonrigid properties and the far-infrared region are analyzed using highly correlated ab initio methods and a three-dimensional vibrational model. The molecule displays two gauche−gauche (CGcg and CGcg′) and one trans−gauche (Tcg) conformers, whose relative energies are very small (CGcg/CGcg′/Tcg = 0.0:641.5:792.7 cm −1 ). The minima are separated by relatively low barriers (1200−1500 cm −1 ), and the corresponding methyl torsional barriers V 3 are estimated to be 595.7, 829.0, and 683.7 cm −1 , respectively. The ground vibrational state rotational constants of the most stable geometry have been computed to be A 0 = 17233.99 MHz, B 0 = 5572.58 MHz, and C 0 = 4815.55 MHz, at ΔA 0 = −3.96 MHz, ΔB 0 = 4.76 MHz, and ΔC 0 = 2.51 MHz from previous experimental data. Low-energy levels and their tunneling splittings are determined variationally up to 700 cm −1 . The A/E splitting of the ground vibrational state was computed to be 0.003 cm −1 , as was expected given the methyl torsional barrier (∼600 cm −1 ). The fundamental levels (100), (010), and (001) are predicted at 132.133 and 132.086 cm −1 (methyl torsion), 186.507 and 186.467 cm −1 (O−CH 3 torsion), and 371.925 and 371.950 cm −1 (OH torsion), respectively.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Far-Infrared Spectrum of Methoxymethanol (CH₃–O–CH₂OH): A Theoretical Study

Missaoui,

Brahem,

Najar

et al. 2024

ACS Earth Space Chem.

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Theoretical structural and spectroscopic characterization of peroxyacetic acid (CH₃–CO–OOH): study of the far infrared region

Abstract: Peroxyacetic Acid, a non-rigid oxygenated organic molecule which acts in the atmosphere as a reservoir of HOX and ROX radicals, is studied using highly correlated ab initio methods with the...

Cited by 1 publication

References 50 publications

The Far-Infrared Spectrum of Methoxymethanol (CH₃–O–CH₂OH): A Theoretical Study

The Far-Infrared Spectrum of Methoxymethanol (CH₃–O–CH₂OH): A Theoretical Study

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Theoretical structural and spectroscopic characterization of peroxyacetic acid (CH3–CO–OOH): study of the far infrared region

Abstract: Peroxyacetic Acid, a non-rigid oxygenated organic molecule which acts in the atmosphere as a reservoir of HOX and ROX radicals, is studied using highly correlated ab initio methods with the...

Cited by 1 publication

References 50 publications

The Far-Infrared Spectrum of Methoxymethanol (CH3–O–CH2OH): A Theoretical Study

The Far-Infrared Spectrum of Methoxymethanol (CH3–O–CH2OH): A Theoretical Study

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Theoretical structural and spectroscopic characterization of peroxyacetic acid (CH₃–CO–OOH): study of the far infrared region

The Far-Infrared Spectrum of Methoxymethanol (CH₃–O–CH₂OH): A Theoretical Study

The Far-Infrared Spectrum of Methoxymethanol (CH₃–O–CH₂OH): A Theoretical Study