TY - JOUR
T1 - Energy density analysis (EDA) of cis, trans-enol isomerization in malonaldehyde, tropolone and 9-hydroxyphenalenone
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 - 2002/10/15
Y1 - 2002/10/15
N2 - 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.
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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U2 - 10.1016/S0009-2614(02)01433-1
DO - 10.1016/S0009-2614(02)01433-1
M3 - Article
AN - SCOPUS:0037109020
VL - 365
SP - 203
EP - 210
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -