Predicting p<i>K</i>_a Values of Para-Substituted Aniline Radical Cations vs. Stable Anilinium Ions in Aqueous Media.

ABSTRACT: The focus of pK_a calculations has primarily been on stable molecules, with limited studies comparing radical cations and stable cations. In this study, we comprehensively investigate models with implicit solvent and explicit water molecules, direct and indirect calculation approaches, as well as methods for calculating free energy, solvation energy, and quasi-harmonic oscillator approximation for para-substituted aniline radical cations (R-PhNH₂^•+) and anilinium cations (R-PhNH₃⁺) in the aqueous phase. Properly including and positioning explicit H₂O molecules in the models is important for reliable pK_a predictions. For R-PhNH₂^•+, precise pK_a values were obtaine

SUBMITTER: Wang J 

PROVIDER: S-EPMC11477995 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature