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• W2048396960 abstract "This paper presents an unprecedented analysis of local hard and soft descriptors of the intramolecular reactivity along the reaction path of the keto-enol tautomerism. Different kinds of atomic charges (namely Mulliken, NPA, ESP, Hirschfeld and AIM), as descriptors of local hardness, and different kinds of condensed Fukui functions, as descriptors of local softness are tested in their ability to describe a consistent picture of internal reactivity." @default.
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• W2048396960 date "2004-10-01" @default.
• W2048396960 modified "2023-10-18" @default.
• W2048396960 title "Intramolecular interactions along the reaction path of keto–enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses" @default.
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• W2048396960 doi "https://doi.org/10.1016/j.theochem.2004.08.011" @default.
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