Energy density analysis (EDA) of cis, trans-enol isomerization in malonaldehyde, tropolone and 9-hydroxyphenalenone

Hiromi Nakai, Keitaro Sodeyama

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

We have recently proposed an energy density analysis (EDA) that partitions the total energy of a molecular system into atomic energy densities. In this study, the EDA is applied to cis, trans-enol isomerization reactions of malonaldehyde, tropolone and 9-hydroxyphenalenone. Energy density changes in the reactions are shown to be closely related to the formation and breaking of the chemical bonds. By analyzing the energy density changes, we can find the reason why the hydrogen atom moves through the out-of-plane pathway instead of the in-plane pathway.

Original languageEnglish
Pages (from-to)203-210
Number of pages8
JournalChemical Physics Letters
Volume365
Issue number3-4
DOIs
Publication statusPublished - 2002 Oct 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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