Relationship between local reactivity indices and the hammett constant for isatoic anhydride and its derivatives | Zendy

DurandNiconoff José S. | Zendy; CruzKuri Luis | Zendy; CruzSánchez Jesús S. | Zendy; Matus Myrna H. | Zendy; RamosMorales Fernando R. | Zendy

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Relationship between local reactivity indices and the hammett constant for isatoic anhydride and its derivatives

Author(s) -

DurandNiconoff José S.,

CruzKuri Luis,

CruzSánchez Jesús S.,

Matus Myrna H.,

RamosMorales Fernando R.

Publication year - 2012

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.24195

Subject(s) - reactivity (psychology) , nucleophile , chemistry , substituent , electrophile , hammett equation , computational chemistry , fukui function , reaction rate constant , organic chemistry , medicinal chemistry , kinetics , physics , catalysis , quantum mechanics , medicine , alternative medicine , pathology

Local reactivity is obtained for isatoic anhydride (ISA) (2 H 3,1‐benzoxazin‐2,4(1 H )‐dione) and 20 of its derivatives, using reactivity indices such as: local softness, condensed Fukui function, relative electrophilicity index, and relative nucleophilicity index. The local reactivity results for ISA show the best sites for a nucleophilic attack and for an electrophilic attack. A linear model is proposed from statistical methods to describe the substituent effect for the relationship between gas phase reactivity indices with respect to the Hammett constant values. © 2012 Wiley Periodicals, Inc.

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