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www.chemaxon.com/marvin-archive/5_2_04/marvin/help/calc...
www.chemaxon.com/marvin-archive/5_2_04/marvin/help/calculations/other.html
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Aromatic E(+)/Nu(-) order: numbers the aromatic atoms according to their likeliness of being attacked by electrophiles or nucleophiles. Localization energy ...
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pubs.acs.org/doi/abs/10.1021/ba-1959-0021.ch022
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The positions with the lowest atom localization energies are the 9,10 positions. Here electrophilic substitution and oxidation occur. What will ozone do? Waters ...
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pubs.acs.org/doi/abs/10.1021/ja00878a012
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... a linear relation exists between log (ks/n) and the atom localization energy of ... transition state, i.e., in spite of the strongly electrophilic character of CF3 such a ...
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www.publish.csiro.au/?act=view_file&file_id=CH9550100.p...
www.publish.csiro.au/?act=view_file&file_id=CH9550100.pdf
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calculate atom localization energies A, for electrophilic, nucleophilic, and radical substitution, x-electron densities q, and free valences P. Relevant details of ...
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www.tandfonline.com/doi/abs/10.1080/00268975900100141
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than by electrophilic atom-localization energies [7]. The It-electron densities of cyclazine(3,3,3)are shown as a function of h in figure 1. For all values of h the ...
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144.206.159.178/FT/621/19117/13347879.pdf
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Cationic localization energies (L+) for the interaction of monosubstituted benzenes with ... Keywords: Electrophilic aromatic substitution; Benzene derivatives; Cationic localization energy; ..... equivalent atoms that have undergone attack by the ...
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www.springerlink.com/index/P76158N6K421W371.pdf
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TABLE 1. Effective Charge q and Electrophilic Localization Energy L + in Mole- cule IVa*. Atom q zc (HMO). C(6). C(7) qo,sr (MNDO). L*~) (HMO). +0082. +0047 ...
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www.springerlink.com/index/PP175172P9966927.pdf
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were investigated theoretically by means of the localization energy approach. The .... action between the heteroatom and the attacking electrophile during the ...
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linkinghub.elsevier.com/retrieve/pii/S0040402001994293
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The utility of the HMO values of delocalization energy (DE) has been recently ..... valence, S: superdelocalizability, A : atom localization energy; e: electrophilic, ...
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