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Issue 5, 2013
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Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

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Abstract

Building upon our recent studies devoted to the bonding changes in polar reactions [RSC Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two new electrophilic, P+k, and nucleophilic, Pk, Parr functions based on the spin density distribution at the radical anion and at the radical cation of a neutral molecule. These local functions allow for the characterisation of the most electrophilic and nucleophilic centres of molecules, and for the establishment of the regio- and chemoselectivity in polar reactions. The proposed Parr functions are compared with both, the Parr–Yang Fukui functions [J. Am. Chem. Soc. 1984, 106, 4049] based on frontier molecular orbitals, and Yang–Mortier condensed Fukui functions [J. Am. Chem. Soc. 1986, 108, 5708] based on Mulliken charges.

Graphical abstract: Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

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Publication details

The article was received on 13 Nov 2012, accepted on 14 Nov 2012 and first published on 14 Nov 2012


Article type: Paper
DOI: 10.1039/C2RA22886F
Citation: RSC Adv., 2013,3, 1486-1494

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    Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

    L. R. Domingo, P. Pérez and J. A. Sáez, RSC Adv., 2013, 3, 1486
    DOI: 10.1039/C2RA22886F

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