Energy density analysis (EDA) of proton transfer reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone

Hiromi Nakai, Keitaro Sodeyama

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

We have recently proposed the energy density analysis (EDA) that partitions the total energy of molecular system into atomic energy densities [Chem. Phys. Lett. 363 (2002) 73]. In this study, the EDA is applied to symmetric proton tunneling reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone. Energy density changes in the reactions are shown to be much related to the formation and breaking of the chemical bonds. It is clarified that the energy density change followed by the proton transfer is allowed to decay rapidly as the distance from the proton increases.

Original languageEnglish
Pages (from-to)27-35
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume637
Issue number1-3
DOIs
Publication statusPublished - 2003 Oct 3

Keywords

  • 9-Hydroxyphenalenone
  • Energy density analysis
  • Malonaldehyde
  • Proton transfer reaction
  • Tropolone

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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