The journal of physical chemistry. A
Ab Initio Study of Photodissociation and Isomerization Pathways on the Singlet and Triplet Manifolds of 1-Nitropropene.
Mahesh Gudem, Anirban Hazra
Published: 202510.1021/acs.jpca.5c05393
Abstract
High-energy materials (HEMs) commonly feature relatively weak C-NO2 bonds that facilitate rapid decomposition, making the nitro group a key explosophore. Multiple electronic states play a significant role in the decomposition of HEMs. Therefore, expl…
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