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Chemical reactivity of quinmerac herbicide through the fukui function

Luis Humberto Mendoza-Huizar


In the present work we have calculated DFT reactivity descriptors for quinmerac (7-chloro-3-methylquinoline-8-carboxylic acid) at the MP2/6-311++G(d,p)//B3LYP/6-311++G(2d,2p) level of theory to analyze its reactivity. Reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, condensed Fukui function and total energies were calculated to predict changes in its reactivity. The Fukui function values predict that electrophilic and free radical attacks on quinmerac might cause aromatic substitutions, while nucleophilic attacks would cause cleavage of the C=N bond.


Quinmerac; Fukui function; DFT; MP2; PCM

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Copyright (c) 2014 Luis Humberto Mendoza-Huizar

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