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

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-hydroxyphenale...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2003-10, Vol.637 (1), p.27-35
Main Authors: Nakai, Hiromi, Sodeyama, Keitaro
Format: Article
Language:English
Subjects:
9-Hydroxyphenalenone
Energy density analysis
Malonaldehyde
Proton transfer reaction
Tropolone
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Summary: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.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(03)00417-2