EPR parameters of L-α-alanine radicals in aqueous solution: a first-principles study

ABSTRACT

EPR (electron paramagnetic resonance) response for a wide range of possible alanine radicals has been analysed employing quantum chemical methods. The strong correlation between geometry and EPR parameter structure of these radicals has been shown in this research work. Significant solvent effect on EPR parameters has been shown employing both explicit and implicit solvent models. In a relatively good agreement with the experiment, stable conformation of these radicals in acidic and basic conditions was determined, and a new conformation was suggested based on possible proton transfer in the intermediate pH range. The employed methodology along with experimental results may be used for the characterisation of different radiation-induced amino acid radicals.

GRAPHICAL ABSTRACT

Keywords:

• EPR spectroscopy
• density functional theory
• alanine
• radical
• g-tensor
• hyperfine coupling constant

Disclosure statement

No potential conflict of interest was reported by the authors.