English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

The photochemical decomposition of 4-methoxyphenyl azide (CH 3 O-Ph-N 3 ) is investigated using multiconfigurational second-order perturbation theory (MS-CASPT2). In addition, the multi-state resonance Raman spectra of the reactant, intermediates, and product are computed with a multi-state version of the vibronic theory of Albrecht. The results support that the key step of the photolysis of the parent azide is a 2 1 A'/2 3 A'' intersystem crossing which in a second step decays through a 2 3 A''/1 3 A'' conical intersection to give directly the formation of triplet 4-methoxyphenyl nitrene (CH 3 O-Ph-N) in its lowest electronic state, 1 3 A''. It is found that the efficiency of the cited intersystem crossing is enhanced by the close presence of a 2 1 A'/2 1 A'' conical intersection. On the other hand, the calculated spectra suggest that the only two species which would be observed in the gas phase experiments are the triplet nitrene plus 4,4'-dimethoxyazobenzene.

An MS-CASPT2 study of the photodecomposition of 4-methoxyphenyl azide: role of internal conversion and intersystem crossing