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 V3 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 De = 26.3 kJ mol-1

Structure, Dynamics, and Accurate Laboratory Rotational Frequencies of the Acrylonitrile-Methanol Complex / Calabrese C.; Maris A.; Vigorito A.; Mariotti S.; Fathi P.; Geppert W.D.; Melandri S.. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 124:18(2020), pp. 3601-3608. [10.1021/acs.jpca.0c01334]

Structure, Dynamics, and Accurate Laboratory Rotational Frequencies of the Acrylonitrile-Methanol Complex

Calabrese C.;Maris A.;Vigorito A.;Melandri S.
2020

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 V3 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 De = 26.3 kJ mol-1
2020
Structure, Dynamics, and Accurate Laboratory Rotational Frequencies of the Acrylonitrile-Methanol Complex / Calabrese C.; Maris A.; Vigorito A.; Mariotti S.; Fathi P.; Geppert W.D.; Melandri S.. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 124:18(2020), pp. 3601-3608. [10.1021/acs.jpca.0c01334]
Calabrese C.; Maris A.; Vigorito A.; Mariotti S.; Fathi P.; Geppert W.D.; Melandri S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/782802
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