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

Hiromi Nakai; Keitaro Sodeyama

doi:10.1016/S0166-1280(03)00417-2

Energy density analysis (EDA) of proton transfer reactions 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

23 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 language	English
Pages (from-to)	27-35
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	637
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(03)00417-2
Publication status	Published - 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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10.1016/S0166-1280(03)00417-2

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

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.",

keywords = "9-Hydroxyphenalenone, Energy density analysis, Malonaldehyde, Proton transfer reaction, Tropolone",

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.

PY - 2003/10/3

Y1 - 2003/10/3

N2 - 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.

AB - 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.

KW - 9-Hydroxyphenalenone

KW - Energy density analysis

KW - Malonaldehyde

KW - Proton transfer reaction

KW - Tropolone

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ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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