Abstract
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.
Original language | English |
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Pages (from-to) | 673-679 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 368 |
Issue number | 5-6 |
DOIs | |
Publication status | Published - 2003 Jan 24 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry