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Issue 17, 2021
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CRASY: correlated rotational alignment spectroscopy of pyridine. The rotational Raman spectrum of pyridine and asymmetric fragmentation of pyridine dimer cations

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Abstract

We investigated the rotational Raman spectrum of pyridine monomers and pyridine dimers with mass-correlated rotational alignment spectroscopy (mass-CRASY) and ab initio calculations. The mass spectrum showed a strong signal for the protonated pyridine cation, which we assigned to asymmetric fragmentation of the dimer: ab initio calculations revealed facile proton transfer in the dimer cation and thermodynamically favorable asymmetric fragmentation. In the rotational spectrum correlated to the monomer mass channel, we assigned up to 40 lines for rotational states J ≤ 8. No spectrum could be assigned for the dimer, possibly due to the theoretically predicted presence of multiple dimer structures.

Graphical abstract: CRASY: correlated rotational alignment spectroscopy of pyridine. The rotational Raman spectrum of pyridine and asymmetric fragmentation of pyridine dimer cations

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Supplementary files

Article information


Submitted
21 Jan 2021
Accepted
24 Mar 2021
First published
25 Mar 2021

Phys. Chem. Chem. Phys., 2021,23, 10621-10628
Article type
Paper

CRASY: correlated rotational alignment spectroscopy of pyridine. The rotational Raman spectrum of pyridine and asymmetric fragmentation of pyridine dimer cations

J. C. Lee, B. R. Özer and T. Schultz, Phys. Chem. Chem. Phys., 2021, 23, 10621
DOI: 10.1039/D1CP00284H

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