Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.



How important is roaming in the photodegradation of nitrobenzene?

Author affiliations

Abstract

At low excitation energies nitrobenzene photoreleases NO with low translational and rotational energy, while at higher excitation energies NO is photoreleased with both low and high translational and rotational energy. The fast products are formed through a singlet–triplet crossing (STC) region featuring an oxaziridine ring, while a ground state roaming mechanism was suggested to produce the slow molecules. Computing translational and rotational energies performing CASSCF classical dynamics, we here prove how the same oxaziridine STC can account for both fast and slow photoproducts, depending on the region of the seam through which the ground state is populated. A roaming-type STC/CI has also been characterized, from which slow NO molecules can also be formed through a roaming photodegradation mechanism, here in the excited state. The higher accessibility of the oxaziridine STC mechanism, 1.53 eV lower in energy than the roaming path, questions the contribution of roaming in nitrobenzene NO photoproduction.

Graphical abstract: How important is roaming in the photodegradation of nitrobenzene?

Back to tab navigation

Supplementary files

Article information


Submitted
17 Apr 2020
Accepted
15 Jun 2020
First published
15 Jun 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

How important is roaming in the photodegradation of nitrobenzene?

A. Giussani and G. A. Worth, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP02077J

Social activity

Search articles by author

Spotlight

Advertisements