Abstract：
:The reaction system between the simplest Criegee intermediate, CH2OO, and the greenhouse gas CO2 has been investigated by Fourier transform microwave spectroscopy. The CH2OO-CO2 weakly bound complex was identified in the rotational spectrum, where inversion doublets due to the tunnelling motion between two equivalent configurations of the complex, with CO2 located at one side or the other side of the CH2OO plane, were observed. Using a two-state torsion-rotation Hamiltonian, a complete set of rotational and centrifugal distortion constants for both tunneling states were derived. In addition, the torsional energy difference between both states could be accurately determined, being 23.9687 MHz. The non-observation of the cycloaddition reaction product is in agreement with our ab initio calculations and with previous results that concluded that the reactivity of CIs toward CO2 is measured to be quite limited.
journal_name
Spectrochim Acta A Mol Biomol Spectroscauthors
Cabezas C,Daly AM,Endo Ydoi
10.1016/j.saa.2021.119945keywords:
["Criegee intermediates","FTMW","Internal dynamics","Rotational spectroscopy","Weakly bound complexes"]subject
Has Abstractpub_date
2021-11-05 00:00:00pages
119945eissn
1386-1425issn
1873-3557pii
S1386-1425(21)00522-9journal_volume
260pub_type
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