FIR spectroscopy and DFT calculations involving 2-chloroethanol: Analysis of the ν19 + ν21←ν21 torsional hot band, and the solvated substitution reaction between ethylene glycol and hydrogen chloride

Hull, Killian; Soliday, Rebekah M.

doi:10.1016/j.molstruc.2020.128369

Cited by 3 publications

(3 citation statements)

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“…We used the B2PLYP-D3 method on account of it being much less computationally expensive than MP2 (and so larger cluster calculations were feasible), and this comes at a relatively small cost in terms of accuracy. We used a double-hybrid functional (B2PLYP-D3) instead of the single-hybrid functional (B3LYP) that was previously employed because it generally provides more accurate vibrational frequency predictions for a modest increase in computational cost. , Augmented double ζ basis sets (AVDZ) were used throughout. Our initial structures (before optimization) correspond to those reported in ref , which were calculated at the B3LYP/6-31G(d) level of theory.…”

Section: Methodsmentioning

confidence: 99%

“…We used a double-hybrid functional (B2PLYP-D3) instead of the single-hybrid functional (B3LYP) that was previously employed because it generally provides more accurate vibrational frequency predictions for a modest increase in computational cost. 54,55 Augmented double ζ basis sets (AVDZ) were used throughout. Our initial structures (before optimization) correspond to those reported in ref 56, which were calculated at the B3LYP/6-31G(d) level of theory.…”

Section: Helium Nanodroplet Isolation Spectroscopymentioning

confidence: 99%

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Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band

Asiamah

2023

J. Phys. Chem. A

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Mid-infrared spectra of methanol and methanol−water clusters have been investigated in the symmetric CD 3 stretching band of CD 3 OH and CD 3 OD. We find that the position of this band provides a useful signature of the general type of hydrogen-bonded cluster it is associated with. Our results are consistent with those previously reported in the OH stretching region (Sulaiman, M. I.; Yang, S.; Ellis, A. M. J. Phys. Chem. A 2017, 121, 771−776) in that methanol clusters from the trimer to the pentamer are cyclic and that mixed clusters with one water molecule (and at least two methanol molecules) are also cyclic. We additionally provide evidence that the methanol trimer adopts a chair-like structure (as opposed to bowl-like), that mixed clusters with a larger number of water molecules are also cyclic, and that branched methanol clusters contribute to the depletion signal in larger methanol clusters. We performed doublehybrid DFT calculations which support these interpretations.

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Section: Methodsmentioning

confidence: 99%

Section: Helium Nanodroplet Isolation Spectroscopymentioning

confidence: 99%

Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band

Asiamah

2023

J. Phys. Chem. A

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“…VA was prepared by pyrolysis of 2-chloroethanol at ∼950 °C, viz., . At this temperature, almost complete pyrolysis is achieved, and any remnant precursor lines can be readily identified based on previous analyses. , The gaseous products were flowed through the room temperature White cell that was maintained at a low pressure by adjusting a throttle valve situated in-between the cell and rotary vane pump.…”

Section: Experimental Techniquementioning

confidence: 99%

Characterization of the Coriolis Coupled Far-Infrared Bands of syn-Vinyl Alcohol

Bunn

2022

J. Phys. Chem. A

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Rotational emission from vibrationally excited molecules are responsible for a large fraction of lines in the spectra of interstellar molecular clouds. Vinyl alcohol (VA) has two rotamers that differ in energy by 6.4 kJ/mol, both of which have been observed toward the molecular cloud, Sagittarius B2(N) [Turner and Apponi, Astrophys. J.2001561207]. Previously, we reported an analysis of the far-infrared spectrum of the higher energy rotamer, anti-VA [Bunn et al. Astrophys. J.201784767], yielding rotational and higher order distortion constants in the first excited vibrational state, and here, we report an analysis of the far-infrared spectrum of the lower energy rotamer, syn-VA, whose spectrum is significantly more complicated on account of Coriolis interactions that result in perturbations to the rovibrational spectrum. We account for those perturbations with the inclusion of Coriolis coupling constants in the fit, which couples the first excited OH torsional (ν15) and CCO bending (ν11) states. Inclusion of them resulted in more physically meaningful rotational and centrifugal distortion constants, and allows for accurate pure rotational line predictions to be made up to high energies. These will be particularly useful in searches for vibrationally excited syn-VA toward warm regions of interstellar molecular clouds, where we predict that it may be significantly abundant.

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Synchrotron-based infrared spectroscopy of the Coriolis perturbed ν6 and ν8 bands of trans-DCOOH

Slaber

Zhao

Billinghurst

2022

Journal of Molecular Spectroscopy

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FIR spectroscopy and DFT calculations involving 2-chloroethanol: Analysis of the ν19 + ν21←ν21 torsional hot band, and the solvated substitution reaction between ethylene glycol and hydrogen chloride

Cited by 3 publications

References 45 publications

Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band

Laser Spectroscopy of Helium Solvated Clusters of Methanol and Methanol–Water in the Symmetric Methyl Stretching Band

Characterization of the Coriolis Coupled Far-Infrared Bands of syn-Vinyl Alcohol

Synchrotron-based infrared spectroscopy of the Coriolis perturbed ν6 and ν8 bands of trans-DCOOH

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