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

Hiromi Nakai, Keitaro Sodeyama

研究成果: Article査読

22 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)27-35
ページ数9
ジャーナルJournal of Molecular Structure: THEOCHEM
637
1-3
DOI
出版ステータスPublished - 2003 10 3

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

フィンガープリント 「Energy density analysis (EDA) of proton transfer reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル