An Improved Fragmentation Modeling of Aminoacids Under Ionizing Radiation. I. L-Threonine

This work resulted from our observations on the effect of ionizing radiationIonizing radiation on amino acids that was widely debated and interpreted differently. Usually chemical reactions produce messy mixtures of products, and the reaction of the interaction between amino acids and ionizing radiationIonizing radiation is no exception. Its description and the related details have been under the attention during the past few decades. On the contrary, we set ourselves the goal of elucidating the molecular orbital mechanism of the fragmentation process, which underlies the aforementioned reaction and prevails in the latter, using the amino acid threonineThreonine whose interaction with ionizing radiationIonizing radiation is considered in this work quantum mechanically, within the density functional theory. We conclude that along with fragmentation, there is in parallel some alternative pathway that fuses fragmentation products via a novel, say maternal, “pre-fragmentation bondingPre-fragmentation bonding” which is studied in detail on the example of the ionization of threonineThreonine. The way out of this maternal state into the experimentally observed one is also indicated.