Ring-Selective Fragmentation in the Tirapazamine Molecule upon Low-Energy Electron Attachment.

ABSTRACT: We investigate dissociative electron attachment to tirapazamine through a crossed electron-molecule beam experiment and quantum chemical calculations. After the electron is attached and the resulting anion reaches the first excited state, D₁, we suggest a fast transition into the ground electronic state through a conical intersection with a distorted triazine ring that almost coincides with the minimum in the D₁ state. Through analysis of all observed dissociative pathways producing heavier ions (90-161 u), we consider the predissociation of an OH radical with possible roaming mechanism to be the common first step. This destabilizes the triazine ring and leads to dissociation of highly stable nitrogen-containing species. The benzene ring is not altered during the proc

SUBMITTER: Arthur-Baidoo E 

PROVIDER: S-EPMC8003736 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature