DOI

The mechanism of the esterification reaction without the use of acid as a catalyst was examined using the AIMD method. A dissociative mechanism for the interaction of acid and alcohol without the formation of a transition state has been proposed.
Original languageEnglish
Pages (from-to)134-136
Number of pages3
JournalMendeleev Communications
Volume34
Issue number1
DOIs
StatePublished - 19 Jul 2024

    Research areas

  • AIMD, DFT, esterification, molecular dynamics, propyl acetate

ID: 122276281