TY - JOUR
T1 - Energy density analysis of internal methyl rotations in halogenated toluenes
AU - Kawamura, Yoshiumi
AU - Nakai, Hiromi
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 the Japanese Society for the Promotion of Science (JSPS) and by a Waseda University Grant for Special Research Projects.
PY - 2003/1/24
Y1 - 2003/1/24
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 was applied to internal methyl rotations of o- and m-halogenated toluenes. For toluene and m-halogenated toluenes, the energy density changes of the ortho-carbons are significant for the rotational barrier height. For o-fluorotoluene, the in-plane hydrogen of the methyl group and fluorine forms a hydrogen bond, decreasing the barrier height. It is shown that the EDA technique is a very useful and powerful tool for investigating chemical and physical phenomena.
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 was applied to internal methyl rotations of o- and m-halogenated toluenes. For toluene and m-halogenated toluenes, the energy density changes of the ortho-carbons are significant for the rotational barrier height. For o-fluorotoluene, the in-plane hydrogen of the methyl group and fluorine forms a hydrogen bond, decreasing the barrier height. It is shown that the EDA technique is a very useful and powerful tool for investigating chemical and physical phenomena.
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U2 - 10.1016/S0009-2614(02)01883-3
DO - 10.1016/S0009-2614(02)01883-3
M3 - Article
AN - SCOPUS:0037462484
VL - 368
SP - 673
EP - 679
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -