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

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...

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Bibliographic Details
Published in:Chemical physics letters 2002-11, Vol.365 (3), p.203-210
Main Authors: Nakai, Hiromi, Sodeyama, Keitaro
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
General molecular conformation and symmetry
stereochemistry
Molecular properties and interactions with photons
Physics
Properties of molecules and molecular ions
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Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)01433-1