Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (σp+)
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Acknowledgements
The present work was supported by EPSRC. I.M. gratefully acknowledges a postdoctoral grant from the Basque Country.
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2011, Chemical Physics LettersCitation Excerpt :The Hammett σ values are still valid when those interactions mentioned above does not occur, i.e., when the substituent is attached to the meta-position, and are not operative for even a para-resonance electron withdrawing substituent like nitro or acetyl. It is noteworthy that both Hammett and Hammett-Brown equations have applications in several research fields other than organic physical chemistry, such as IR and NMR spectroscopy [20] and, mainly, molecular modeling [21] and drug design studies [22]. The disubstituted benzene and naphthalene compounds studied are: ortho-phenylenediamine (o-PDA), meta-phenylenediamine (m-PDA) and para-phenylene diamine (p-PDA), ortho-dihydroxybenzene (o-DHB), meta-dihydroxybenzene (m-DHB) and para-dihydroxybenzene (p-DHB), ortho-phthalonitrile (m-PTN), meta-phthalonitrile (m-PTN), and para-phthalonitrile (p-PTN); 1-naphtilamine (1-NPA) and 2-naphtilamine (2-NPA), 1-naphthol (1-NOL) and 2-naphthol (2-NOL), 1-nitronaphthalene (1-NTN) and 2-naphtonitrile (2-NPN).
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2013, Wiley Interdisciplinary Reviews: Computational Molecular Science