Infrared-Assisted Synthesis of Prebiotic Glycine.

A novel approach has been developed to synthesize complex organic molecules (COMs) relevant to prebiotic chemistry, using infrared (IR) radiation to trigger the reaction. An original laboratory reactor working at low gas density and using IR irradiation was developed. In this way, glycine, the simplest brick of life, has been synthesized by assisting ion-molecule reaction with IR laser light.

Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations.

In the present work, we investigated the reaction dynamics that will possibly lead to the formation of protonated glycine by an ion-molecule collision. In particular, two analogous reactions were studied: NHOH + CHCOOH and NHOH + CHCOOH that were suggested by previous experiments to be able to form protonated glycine loosing a neutral water molecule. Chemical dynamics simulations show that both reactants can form a molecule with the mass of the protonated glycine but with different structures, if some translational energy is given to the system.

Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th(4.).

By using accurate density functional theory calculations, we have studied the complexes of Th(4+) with dimethyl-sulfoxide (DMSO) and dimethyl-formammide (DMF) molecules. These solvents are prototypes for oxygen-donor organic environments in which the oxygen atom is connected to S and C atom, respectively. Extended structural, energetic, and electronic structure analysis has been performed to provide a complete picture of the physical properties at the basis of the interaction of Th(4+) with the two solvents.

Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water.

In this work we have developed a polarizable potential to study Cm(III) forming complexes with carbonate anions in liquid water. The potential was developed by employing an extension of the procedure that we used to study the hydration of lanthanoids(III) and actinoids(III). Force field performances were benchmarked against DFT results obtained by both geometry optimization and Car-Parrinello molecular dynamics.

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis.

Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at the molecular level is of crucial interest. Such collision reactions of protons on biological targets induce different reactions: excitation and ionization of the biomolecule, fragmentation of the ionized species, and charge transfer from the projectile ion toward the biomolecular target.