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Journal
2015 | 13 | 1 |
Article title

Chemical reactivity of quinclorac employing the HSAB local principle - Fukui function

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EN
Abstracts
EN
In the present work we have calculated several DFT reactivity descriptors for quinclorac at the B3LYP/6- 311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory in order to analyze its reactivity. Reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, condensed Fukui function and total energies were determined to predict the reactivity of quinclorac. The influence of the solvent was taken into account employing the PCM model. The results indicate that the solvation modifies the values of quinclorac reactivity descriptors. The Fukui function values predict that an electrophilic attack on quinclorac might cause a dechlorination, while a nucleophilic attack might lead to a decarboxylation and a free radical attack would cause a hydrogen substitution on the quinoline ring. Quinclorac in deprotonated form would be susceptible to decarboxylation through an electrophilic attack while nucleophilic and free radical attacks would cause an attack on the hydrogens of the ring.
EN
Keywords
EN
Publisher
Journal
Year
Volume
13
Issue
1
Physical description
Dates
published
1 - 1 - 2015
received
12 - 12 - 2013
accepted
23 - 4 - 2014
online
9 - 10 - 2014
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_1515_chem-2015-0008
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