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- W2067964801 abstract "A new approach for determining reactivity–selectivity principle based on computing reaction activation barriers with density functional theory methods is introduced. Reactivity is defined as the reciprical value of the activation barrier for a studied reaction while selectivity is the difference in reactivity between two competititive reactions that are closest in energy. This approach is demonstrated by opening the rings of variously substituted cyclobutenes. It is shown that hybrid DFT methods can accurately compute activation barriers and properly describe electronic, as well as steric interactions in corresponding transition state structures." @default.
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- W2067964801 date "1998-10-01" @default.
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- W2067964801 title "Reactivity–selectivity principle in substituted cyclobutene ring opening computed with density functional theory methods" @default.
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- W2067964801 doi "https://doi.org/10.1016/s0166-1280(98)00145-6" @default.
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