Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C2HÂ +Â NH3) - The electron localization function study

The topological analysis of the Electron Localization Function (ELF) shows that the reaction of the hydrogen transfer between ethynyl radical (HCC) and ammonia (NH3) proceeds in four steps with 'dressed proton' for which the basin population equals 0.7 e. Calculations are performed using 'closed-shell' and 'spin-polarized' formula for ELF.