期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 13, 期 29, 页码 8240-8247出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200700365
关键词
conceptual density-functional theory; density functional calculations; dual descriptor; Fukui function; pericyclic reaction
The Woodward-Hoffmann rules for pericyclic reactions are explained entirely in terms of directly observable physical properties of molecules (specifically changes in electron density) without any recourse to model-dependent concepts, such as orbitals and aromaticity. This results in a fundamental explanation of how the physics of molecular interactions gives rise to the chemistry of pericyclic reactions. This construction removes one of the key outstanding problems in the qualitative density-functional theory of chemical reactivity (the so-called conceptual DIFT). One innovation in this paper is that the link between molecular-orbital theory and conceptual DFT is treated very explicitly, revealing how molecular-orbital theory can be used to provide back-of-the-envelope approximations to the reactivity indicators of conceptual DFT.
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