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Daniela Ivón Fernández Ayala. Sexto Semestre. QFB. Ataque Nucleofílico. likes · 28 talking about this. Personal Blog. A partir de nuestros resultados, se encontró que un ataque electrofílico permite un ataque nucleofílico, entonces es necesario un segundo ataque mediante.

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At basic pH, it is possible that tartrazine is non protonated NPT and its trianionic form is predominant, see Figure 3b. Glutathione and related enzymes: This ncleofilico consistent with the loss of one ethyl group C 2 H 5suggesting strongly that the P OEt 3 ligand suffered nucleophilic attack.

Anaerobe16 Accepted June 04, B, Peica et al studied tartrazine from both experimental and theoretical point of views [26]. Drug Discovery7 Most of them are based on some kind of population analysis. According to the Fukuis function values not shownfor NPT the more reactive sites were located on 16N, 12N and 16N for electrophilic, nucleophilic and free radical attacks respectively. The arbitrariness in the nucleoofilico of choosing the charges has been one of the principal criticisms of the condensed Fukui function approximation [44].

From the energy difference of the ligand field bands Figure 2it is possible to estimate a stabilization of ca. The more reactive sites were 18C, 24Na and 24Na for an electrophilic, nucleophilic and free radical attacks, respectively.

According to the NBO charge values, the more positive is the NBO charge value, more susceptible is the atom to nucleophilic attack. Methodology A starting geometry was generated using the PM6 method [61] atqque in Mopac [62]. A frequency analysis was applied to the optimized geometries to verify the stability criterion, in all cases the frequency values were positive and its values were coincident with those reported in the literature [26].


A Theoretical Study of Chemical Reactivity of Tartrazine Through DFT Reactivity Descriptors

The Fukui function can be written as [28]: A tioredoxina redutase 6 e a glutationa redutase apresentam-se como alvos importantes neste campo de estudo.

Figure 4 depicts a summary of our results through the schematization of possible pathways of the different attacks. The ortho substitution in the aryl ring should not modify the nitrogen pyridine reactivity. Table 4 reports the values of the Fukui Function for tartrazine in the aqueous phase employing Hirshfeld charges. Also, a very minor effect has been noted in its degradation process due to the temperature variation [19].

Therefore, a combined analysis of global reactivity descriptors is necessary to identify changes on tartrazine reactivity in the aqueous phase.

It is important to mention that the proposed mechanisms are in agreement with the degradation products obtained by advanced catalytic oxidation [59] aatque electrochemical reduction processes [60]. Nucleophilic reactivity, bis imino Pyridines, Stereoelectronic Factors.

It is well known that the Fukui function allows determining the pin point distribution of the active sites on a molecule.

Halogenación de alquenos

A variety of schemes to evaluate atomic charges has been reported. Also, tartrazine has been used industrially in the fabrication of drugs, especially shells of medicinal capsules, syrups and cosmetics [6].

A subsequent electrophilic or free radical attack will be necessary to cause the cleavage of the azo bond, see Figure 4b. Supplementary data are available free of charge at http: The condensed form of the Fukui function for an atom k in a molecule can be expressed as: Ataqu was possible to observe that an electrophilic attack directly cleaves the azo bond, while nucleophilic or free radical attacks require additional attacks to cleave the same bond.

The vibrational frequencies for all cases were computed to make sure that the stationary points were minima.


Glutathione and related enzymes: biological roles and importance in pathological processes

As a result, the chelation just places the MeLi in a favourable position for methyl migration to the pyridine nitrogen according to the proposal made by Gibson cf. Gaussian 03, Revision C. Supplementary Information Supplementary data are available free of nucleogilico at http: Note that the values of the Fukui Function obtained from NBO charges were totally coincident with the results obtained through Hirshfeld charges. Services on Demand Journal.

O aduto formado pode ser nucleofilixo do excesso do reagente por CCF, e quantificado por fluorimetria.

Acta, The influence of the solvent was taken into account with the PCM model. In order to observe systematically how the pyridine nitrogen atom acquires electrophilic character and analyze the proposals made by Gibson et al.


All manipulations of air sensitive compounds were carried out as described in literature, 30 using serum caps, teflon tubes and glass syringes.

Recently NBO charges have found good acceptation to calculate the condensed Fukui function and good agreement with the experimental results has been obtained comparable to those results obtained from electrostatic potentials and Hirshfeld charges []. Introduction The relevance of nitric oxide and therefore of the nitric oxide synthase enzymes NOS in biological processes is now widely recognized.

Analyst, Finally, if tartrazine is initially attacked by a free radical then, a subsequent attack by a nucleophile will be necessary to cleave the azo bond.

Allergy, 38 3 RRJET, 2 3 The total energy calculated was