Studies on the charge density distribution in p-substituted phenylnitrenium cation - Publikacja - MOST Wiedzy

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Studies on the charge density distribution in p-substituted phenylnitrenium cation

Abstrakt

Aniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed. In order to evaluate which parameters are the most appropriate in describing electron density, correlation coefficients with s+ were calculated. The best results were achieved in case of energy of the lowest unoccupied molecular orbital (ELUMO). NBO lone pair orbital energy NBO ELP, and partial charge on the nitrenium nitrogen calculated using NBO method. NBO N charge. Analysis of these parameters showed that values of s+ depends strongly on the charge density on nitrenium nitrogen atom. According to NBO calculations. electron density on C-2 and C-6 (atoms numeration according to Fig. 1) is lower than in case of C-3 and C-5. These facts are consistent with the resonance theory.

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Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
Publikacja w czasopiśmie
Opublikowano w:
Ekologia i Technika nr 21, wydanie 5, strony 230 - 236,
ISSN: 1230-462x
Rok wydania:
2013
Weryfikacja:
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