Ionic Fragmentation of the Halothane Molecule Induced by EUV and Soft X-ray Radiation.
Antonio C F Dos SantosC A LucasAlexsandre F LagoR R OliveiraAlexandre Braga RochaG G B de SouzaPublished in: The journal of physical chemistry. A (2024)
EUV and soft X-ray-induced photofragmentation of the halothane (CF 3 CHBrCl) molecule has been investigated using time-of-flight mass spectrometry in the coincidence mode (PEPICO) covering the valence region and vicinity of the bromine 3d, chlorine 2p, and carbon 1s edges. Total and partial ion yields have been recorded as a function of photon energy. At lower photon energies, the heavier singly charged molecular fragments predominate in the mass spectra. On the other hand, there is a strong tendency to the atomization of the molecule at higher photon energies. Despite the different chemical environments experienced by the two carbon atoms, weak site-specific fragmentation is observed. In addition, ab initio quantum mechanical calculations at the MP2 level and a series of computations with multiconfigurational self-consistent field have been performed to describe the inner-shell states.
Keyphrases
- density functional theory
- monte carlo
- molecular dynamics
- living cells
- high resolution
- dual energy
- cystic fibrosis
- high glucose
- drinking water
- diabetic rats
- magnetic resonance imaging
- ionic liquid
- molecular dynamics simulations
- computed tomography
- drug induced
- electron microscopy
- oxidative stress
- energy transfer
- quantum dots
- stress induced