Decay pathways for protonated and deprotonated adenine molecules

Area of Science:

• Astrochemistry
• Physical Chemistry
• Biophysics

Background:

• Adenine is a fundamental biomolecule.
• Understanding its fragmentation is key to astrobiology.
• Previous studies had limited insights into fragmentation pathways.

Purpose of the Study:

• To investigate fragmentation pathways of protonated and deprotonated adenine.
• To explore new fragmentation routes using advanced simulation techniques.
• To provide data relevant to biomolecule formation in astrophysical environments.

Main Methods:

• Collision experiments with helium at 20-240 eV.
• Classical molecular dynamics simulations.
• Ab initio molecular dynamics simulations.

Main Results:

• Measured fragment mass spectra and total destruction cross sections.
• Identified novel fragmentation pathways, including HNC loss from protonated adenine.
• Observed NH2 or C3H2N2 losses from deprotonated adenine.

Conclusions:

• New fragmentation pathways for adenine ions have been identified.
• These findings enhance our understanding of biomolecular processing in space.
• The results contribute to astrobiological research and the study of extraterrestrial organic chemistry.