PL EN


Preferencje help
Widoczny [Schowaj] Abstrakt
Liczba wyników
Czasopismo
2015 | 13 | 1 |
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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
Słowa kluczowe
EN
Wydawca
Czasopismo
Rocznik
Tom
13
Numer
1
Opis fizyczny
Daty
wydano
2015-01-01
otrzymano
2013-12-12
zaakceptowano
2014-04-23
online
2014-10-09
Twórcy
  • Academic Area of Chemistry. Autonomous University of Hidalgo State, Pachuca-Tulancingo km. 4.5, CP. 42186 Mineral de la Reforma, Hidalgo, México , hhuizar@uaeh.edu.mx
  • Academic Area of Earth Sciences and Materials, Autonomous University of Hidalgo State, Pachuca-Tulancingo km. 4.5, CP. 42186 Mineral de la Reforma, Hidalgo, Mexico.
  • Academic Area of Chemistry. Autonomous University of Hidalgo State, Pachuca-Tulancingo km. 4.5, CP. 42186 Mineral de la Reforma, Hidalgo, México
  • Pharmacy Department, University of Guanajuato, Noria Alta s/n, Gto. 36050 Guanajuato, México
  • Academic Area of Chemistry. Autonomous University of Hidalgo State, Pachuca-Tulancingo km. 4.5, CP. 42186 Mineral de la Reforma, Hidalgo, México
Bibliografia
  • [1]Grossmann K., Kwiatkowski J., Tresch S., J. Exp. Bot., 2001, 52, 1811
  • [2]Zheng R, Hall J.C., Weed Sa., 2001,49,276
  • [3]Eastin E.F., Proc. South. Weed Sel. Soc., 1989,42,70
  • [4] Martinez N.L., De Prado R., Rademacher W., Walter H., Marshall G., Schmidt 0., Differential response of Echinochloa species and biot>pes to quinclorac, Abstracts of the International Conference at IACR-Rothamsted (17-20 November, 1997, Harpenden, UK) BCPC, Herts 1997,1
  • [5] Schmidt 0., Aunch 0., Martinez N.L., De Prado R., Walter H., In: Maillet J. (Ed.), 6th EWRS Mediterranean Symposium (13-15 May 1998, Montpellier, France) ENSA, France 8,1
  • [6]Lee S.Y., Kim Y.K., Eom S.H., Park W.T., Uddin M.R., Park N., Kim S.G., Park S.U., POJ, 2011,4(2), 91
  • [7]Reimche G.B., Machado S.L.O., Golombieski J.I., Baumart J.S., Braun N., Marchesan E., Zanella R., Cmec Rural, 2008, 38(1), 7
  • [8]Marchesan E., Zanella R, Avila L.A., Camargo E.R., Machado SLQ, Macedo V.R.M., Sd. Agr, 2003,64(2), 131
  • [9]2005 Evaluation of the new active quinclorac in the product Drive Herbicide Australian Pesticides and Veterinary Medicines Authority, National Registration Authority for Agricultural and Vetennary Chemicals, Canberra, Australia, 2005
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_1515_chem-2015-0008
JavaScript jest wyłączony w Twojej przeglądarce internetowej. Włącz go, a następnie odśwież stronę, aby móc w pełni z niej korzystać.