Rotational characterization of methyl methacrylate: Internal dynamics and structure determination

Herbers, Sven; Wachsmuth, Dennis; Obenchain, Daniel A.; Grabow, Jens‐Uwe

doi:10.1016/j.jms.2017.10.006

Cited by 10 publications

(9 citation statements)

References 29 publications

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“…The intermediate-barrier-class comprises of molecules with barrier heights from about 200 to 600 cm -1 , i.e. methyl methacrylate [9], linalool (400 cm -1 ) [10], s-cis-acetovanillone (522 cm -1 ) [11], N,N-diethylacetamide (517 cm -1 ) [12], and phenylacetone (238 cm -1 ) [13]. Some two-top molecules like acetone [14], 2,5-dimethylfuran [15], 2-acetyl-5-methylfuran [16], and 1,2dimethylnapthalene [17] also belong to this class.…”

Section: Introductionmentioning

confidence: 99%

Steric effects on two inequivalent methyl internal rotations of 3,4-dimethylfluorobenzene

Melan

Khemissi

Nguyen

2021

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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The microwave spectrum of 3,4-dimethylfluorobenzene was measured using a pulsed molecular jet Fourier transform microwave spectrometer operating in the frequency range from 2.0 to 26.5 GHz with the goal of quantifying the steric effects on the barriers to internal rotation of the two inequivalent methyl groups. Due to these torsional motions, splittings of all rotational transitions into quintets were observed and fitted with residuals close to measurement accuracy. The experimental work was supported by quantum chemical calculations, and the B3LYP-D3BJ/6-311++G(d,p) level of theory yielded accurate optimized geometry parameters to guide the assignment. The three-fold potential values of 456.19(13) cm −1 and 489.77(15) cm −1 for the methyl groups at the meta and para position, respectively, deduced from the experiments are compared with the predicted values and those of other toluene derivatives.

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Section: Introductionmentioning

confidence: 99%

Steric effects on two inequivalent methyl internal rotations of 3,4-dimethylfluorobenzene

Melan

Khemissi

Nguyen

2021

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…Nevertheless, in the case of methyl methacrylate [33], the energetic difference between the two conformers is very small, and for methacrylate [34] only the equivalent to the sp conformer has been assigned.…”

Section: Geometry Parametersmentioning

confidence: 99%

The two-top molecule 3-penten-2-one: Acetyl methyl torsion in α,β-unsaturated ketones

Andresen

Schwell

Nguyen

2022

Journal of Molecular Structure

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“…The second class comprises of molecules with intermediate barrier heights from about 200 to 600 cm -1 . A vast number of one or two-top molecules like o-methylanisole [83], 2,5-dimethylfuran [143], and methyl methacrylate [206] fall in this class. Splittings arising from the internal rotation(s) are typically up to some hundreds of MHz.…”

Section: Torsional Barriers In Acetamides: Unpredictablementioning

confidence: 99%

Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry

Nguyen

Kleiner

2020

Physical Sciences Reviews

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A large variety of molecules contain large amplitude motions (LAMs), inter alia internal rotation and inversion tunneling, resulting in tunneling splittings in their rotational spectrum. We will present the modern strategy to study LAMs using a combination of molecular jet Fourier transform microwave spectroscopy, spectral modeling, and quantum chemical calculations to characterize such systems by the analysis of their rotational spectra. This interplay is particularly successful in decoding complex spectra revealing LAMs and providing reference data for fundamental physics, astrochemistry, atmospheric/environmental chemistry and analytics, or fundamental researches in physical chemistry. Addressing experimental key aspects, a brief presentation on the two most popular types of state-of-the-art Fourier transform microwave spectrometer technology, i.e., pulsed supersonic jet expansion–based spectrometers employing narrow-band pulse or broad-band chirp excitation, will be given first. Secondly, the use of quantum chemistry as a supporting tool for rotational spectroscopy will be discussed with emphasis on conformational analysis. Several computer codes for fitting rotational spectra exhibiting fine structure arising from LAMs are discussed with their advantages and drawbacks. Furthermore, a number of examples will provide an overview on the wealth of information that can be drawn from the rotational spectra, leading to new insights into the molecular structure and dynamics. The focus will be on the interpretation of potential barriers and how LAMs can act as sensors within molecules to help us understand the molecular behavior in the laboratory and nature.

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Rotational characterization of methyl methacrylate: Internal dynamics and structure determination

Cited by 10 publications

References 29 publications

Steric effects on two inequivalent methyl internal rotations of 3,4-dimethylfluorobenzene

Steric effects on two inequivalent methyl internal rotations of 3,4-dimethylfluorobenzene

The two-top molecule 3-penten-2-one: Acetyl methyl torsion in α,β-unsaturated ketones

Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry

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