TY - JOUR
T1 - Energy density analysis of internal methyl rotations in halogenated toluenes
AU - Kawamura, Yoshiumi
AU - Nakai, Hiromi
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 -