| 1. |
- Calabrese, Camilla, et al.
(författare)
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Acrylic acid (CH2CHCOOH) : the rotational spectrum in the millimetre range up to 397 GHz
- 2015
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Ingår i: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 113:15-16, s. 2290-2295
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Tidskriftsartikel (refereegranskat)abstract
- In order to facilitate its detection in astronomical observations, the measurement of the rotational spectrum of acrylic acid has been extended to 397 GHz using a free space cell at room temperature. 295 new lines were assigned to the s-cis conformer and 286 new lines to the s-trans conformer of acrylic acid. Using the determined experimental parameters, the predictions of the rotational transition frequencies up to 900 GHz and their intensities were obtained at temperatures of 100 and 200 K and at room temperature. Based on these predictions, a search of the most intense transitions of acrylic acid in star-forming regions was performed using published data from the HERSCHEL Science Archive. No lines were found but the possibility of observing rotational transitions of acrylic acid in astronomical objects is discussed.
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| 2. |
- Calabrese, Camilla, et al.
(författare)
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Millimeter Wave Spectrum of the Weakly Bound Complex CH2=CHCN center dot H2O : Structure, Dynamics, and Implications for Astronomical Search
- 2015
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 119:48, s. 11674-11682
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Tidskriftsartikel (refereegranskat)abstract
- The weakly bound 1:1 complex between acrylonitrile (CH2=-CHCN) and water has been characterized spectroscopically in the millimeter wave range (59.6-74.4 GHz) using a Free Jet Absorption Millimeter Wave spectrometer. Precise values of the rotational and quartic centrifugal distortion constants have been obtained from the measured frequencies of the normal and isotopically substituted water moiety (DOH, DOD, (HOH)-O-18). Structural parameters have been estimated from the rotational constants and their differences among isotopologues: the complex has a planar structure with the two subunits held together by a O-H center dot center dot center dot N (2.331(3) angstrom) and a C- H center dot center dot center dot O (2.508(4) angstrom) interaction. The ab initio intermolecular binding energy, obtained at the counterpoise corrected MP2/aug-cc-pVTZ level of calculation, is D-e = 24.4 kJ mol(-1)
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| 3. |
- Calabrese, Camilla, et al.
(författare)
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Structure, Dynamics, and Accurate Laboratory Rotational Frequencies of the Acrylonitrile-Methanol Complex
- 2020
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 124:18, s. 3601-3608
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Tidskriftsartikel (refereegranskat)abstract
- The hydrogen-bonded complex between acrylonitrile (CH2=CHCN) and methanol has been characterized spectroscopically in the millimeter wave range (59.6-74.4 GHz) using a free jet absorption millimeter wave spectrometer. Precise values of the rotational and centrifugal distortion constants were obtained from the measured frequencies of the complex of acrylonitrile with CH3OH and CD3OD. The analysis of the splittings of the rotational lines due to the hindered internal rotation of the methanol methyl group led to the determination of a V-3 value of 221.9(7) and 218(5) cm(-1) for the complexes of CH3OH and CD3OD, respectively, and these values are about 40% lower than that of free methanol. The structure of the observed conformation is in agreement with the global minimum determined at the MP2/aug-cc-pVTZ level of calculation, and the counterpoise corrected intermolecular binding energy, obtained at the same theoretical level, is D-e = 26.3 kJ mol(-1).
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| 4. |
- Li, Weixing, et al.
(författare)
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Atmospherically relevant acrolein-water complexes : spectroscopic evidence of aldehyde hydration and oxygen atom exchange
- 2019
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 21:42, s. 23559-23566
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Tidskriftsartikel (refereegranskat)abstract
- Direct spectroscopic evidence of a reaction occurring between acrolein and water and involving the exchange of an oxygen atom has been obtained by characterizing the non-covalently bound water complexes and their isotopic forms, via rotational spectroscopy. The experimental geometries of the binary and ternary water complexes have been determined, and other stationary points on the reaction path have been characterized using ab initio quantum chemical methods at the MP2/6-311++G(d,p) level. These results can enhance the understanding of the water-mediated atmospherically important reactions involving acrolein.
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