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

Hiromi Nakai; Keitaro Sodeyama

doi:10.1016/S0009-2614(02)01433-1

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

Hiromi Nakai^*, Keitaro Sodeyama

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	203-210
Number of pages	8
Journal	Chemical Physics Letters
Volume	365
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(02)01433-1
Publication status	Published - 2002 Oct 15

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(02)01433-1

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

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.",

author = "Hiromi Nakai and Keitaro Sodeyama",

note = "Funding Information: Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes and the Media Network Center (MNC) of Waseda University. Part of this study was supported by a Grant-in-Aid for Young Scientists (A) {\textquoteleft}KAKENHI 14703005{\textquoteright} from Japanese Society for the Promotion of Science (JSPS) and by a Waseda University Grant for Special Research Projects.",

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AU - Nakai, Hiromi

AU - Sodeyama, Keitaro

N1 - Funding Information: Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes and the Media Network Center (MNC) of Waseda University. Part of this study was supported by a Grant-in-Aid for Young Scientists (A) ‘KAKENHI 14703005’ from Japanese Society for the Promotion of Science (JSPS) and by a Waseda University Grant for Special Research Projects.

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AB - 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.

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

Abstract

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