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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 2544-2551 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A critical comparison among recently proposed methods for evaluating the condensed Fukui function neglecting relaxation effects is presented. The sign of the condensed Fukui function is discussed and arguments for a positive definite condensed Fukui function are given. Our numerical calculations in two series of molecules show that: (i) the condensed Fukui function can give, in general, valuable information about the site selectivity in chemical reactions and systematization in a family of molecules. In particular, it has been shown that the selectivity towards protonation in anilines and derivatives molecules can be correctly assessed by the electrophilic Fukui function described in this paper. Within this approach non-negative values for the condensed Fukui function are obtained for the relevant protonation sites in these polyfunctional systems; and (ii) the solvent effects on the condensed Fukui function are negligible, confirming a recently presented theoretical prediction. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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