Stability of ice-embedded glycine under space ionizing radiations: a RT-TD-DFT and DFT study
Dahbia Talbi1, Stella Christodoulou2, Maysa Yusef Buey3
1LUPM, Univ. Montpellier, CNRS, Montpellier, France.
None:
The energy depositions and charge variations induced by the collision of a glycine molecule embedded in an amorphous ice with a 46 MeV Ni¹¹+ ionizing radiation were investigated using RT-TD-DFT theory. The resulting fragmentation from this interaction was analyzed using DFT theory. Our study shows that the impact of the projectile on the surrounding water-ice molecules has a negligible effect on the charge exchange between the glycine and water subsystems while a direct collision of the projectile with the glycine molecule results in its significant ionization despite the water environment.
Related Concept Videos
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
01:28Stability of Conjugated Dienes
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...