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

100%

Mendoza Huizar L. H., Rios-Reyes C. H., Olvera-Maturano N. J., Robles J., Rodriguez J. A.

Open Chemistry

2015

vol. 13

issue 1

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.

Weak sulfur-sulfur interactions between chemically-identical atoms

86%

Silaghi-Dumitrescu R., Lupan A.

Open Chemistry

2013

vol. 11

issue 3

457-463

Abstract Experimentally-known sulfur-sulfur distances shorter than the sum of van der Waals radii and involving two chemically-identical sulfur atoms are examined at several levels of theory (BP86/6-31G** to CCSD(T)/6-311+G**). None of the theoretical methods predict an attractive interaction from an energetic point of view, even though molecular orbitals stretching between the two sulfur atoms have been identified. Most likely, if there is indeed an attractive interaction force between chemically identical sulfur atoms, its value is comparable to the accuracy of the methods employed here - implying an attractive interaction below 1 kcal/mol. The investigation includes some simple models of 1,6,12,17-tetrathiacyclodocosa-2,4,13,15-tetrayne which was previously shown to have an S-S interaction involving two chemically-identical atoms. Attractive interactions calculated for these latter models are shown to arise from S-HC weak bonding, with the S-S interaction being again repulsive. Graphical abstract [...]

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2 Open Chemistry

1 2015

1 2013

1 Lupan A.

1 Mendoza Huizar L. H.

1 Olvera-Maturano N. J.

1 Rios-Reyes C. H.

1 Robles J.

1 Rodriguez J. A.

1 Silaghi-Dumitrescu R.

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

Weak sulfur-sulfur interactions between chemically-identical atoms