Isotope Effects on XH···C₂₀ (X = F, Cl, Br) Systems: A Quantum Chemistry Approach

Abstract—In this work, we optimized XH···C₂₀ (X = F, Cl, Br) systems at the LC-ωPBE /6-311G(d,p) level of theory and illustrated structural, electronic and vibrational properties in these systems. The relative stabilities of the D-containing isotopomers (XD···C₂₀) and XH···C₂₀ systems were compared. Bond critical point of C···H interactions were clarified by quantum theory of atoms in molecules (QTAIM) calculations. Binding energy of hydrogen bonds were computed based on electron density at BCP of H-bond. Charge decomposition analysis (CDA) was considered to understanding of the electron transfer between XH and C₂₀ molecules. Reduced density gradient (RDG) was used to analyze the C···X interactions.