The iodination mechanism of Tyr compounds by HOI and other iodinating agents was studied using the DFT method, and the halogenation of Tyr by HOX (X = Cl, Br, and I) was compared.
Initial transformation products and their formation mechanisms in the chlorination of the indole moiety in tryptophan (Trp) are investigated using a quantum chemical computational method.
Comparison of nitrate formation mechanisms from free amino acids and amines during ozonation was made using quantum chemical calculations.
The reactivity of various halogenating agents toward different substrates in electrophilic substitution reactions was investigated using the DFT method.
The mechanism of the addition of 2-aryl-3-nitro-2H-chromenes to pyrazole was evaluated in the framework of molecular electron density theory based on the results of the wb97xd/6-311+G(d,p) (IEFPCM) calculations.