Molecular processes for radiosensitizer compounds upon electron interactions

Abstract

This work presents a theoretical analysis of electron impact elastic and inelastic processes for oxygen mimic and fluorinated radiosensitizer molecules over a wide energy range, spanning from ionization potential (IP) to 5 keV. The computation to determine elastic (Qel), inelastic cross sections (Qinel) and total cross sections (QT) is done through the Spherical Complex Optical Potential (SCOP) formalism and ionization cross sections (Qion) and summed excitation cross sections (∑Qexc) are deduced through the Complex Scattering Potential ionization contribution (CSP-ic) formalism. Additionally, a recently developed an alternative approach for complex and large molecules (55≤Z≤95), namely the Two Parameters Semiempirical Method (2p-SEM), for impact energy 50 eV to 5 keV is employed to estimate Qel and QT. These radiosensitizer molecules, imidazole, 2-nitroimidazole, 2-nitrofuran, 4(5)-nitroimidazole, pentafluorobenzoic acid, perfluorothiophenol are of particular interest due to their applications in cancer therapy treatment. Cross sections allow us to assess the probability of various molecular Processes occurring due to electron interaction. This work is the first report of the estimation of this electron driven molecular processes for these radiosensitizers except for imidazole and 2-Nitroimidazole where previous Qion results are available. Our Present results are in good accordance with available data from existing literature. The study incorporates various correlations to show size dependency of various cross sections and linear correlation of Qion vs. impact energy, Qel vs. impact energy, QT vs. impact energy and linear correlation of Qion (Max) vs. αI to confirm the credibility and consistency of the present results.