Producción Científica Profesorado

Analysis of the chemical reactivity of indaziflam herbicide and its metabolites through global and local reactivity descriptors



Páez Hernández, María Elena

2019

Mendoza-Huizar, Luis Humberto; Rios-Reyes, Clara Hilda; Álvarez-Romero, Giaan Arturo; Páez-Hernández, María Elena. Analysis of the chemical reactivity of indaziflam herbicide and its metabolites through global and local reactivity descriptors . Quim. Nova, Vol. 42, No. 6, 628-637, 2019.


Abstract


In the present work, the chemical reactivity of indaziflam N-[(1R,2S)-2,3-dihydro-2,6-dimethyl-1H-inden-1-yl]-6-[(1R)-1-16fluoroethyl]-1,3,5-triazine-2,4-diamine so called indaziflam (IND) and its metabolites: triazine indanone (ITI), indaziflam carboxylicacid (ICA) and fluoroethyldiaminotriazine (FDAT) was analyzed. The calculations were performed at the X/6-311++G(2d,2p) (whereX=B3LYP, M06, M06L and wB97XD) level of theory, in the aqueous phase. The results indicate that ITI is the more reactive followedby ICA, IND and FDAT. The distribution of the active sites was determined evaluating the Fukui function employing the frozen coreand finite difference approximations. For electrophilic attacks, IND shows the more reactive zone on the benzene ring, ITI and ICAon the nitrogen atom in the central section and FDAT on its nitrogen atoms. The more nucleophilic sites for IND are observed onthe carbon atoms of triazine, on the carbonyl group for ITI, on the carboxylic group for ICA, and on the nitrogen atoms of triazinefor FDAT. For free radical attacks case, the more reactive sites for IND are on the benzene and triazine rings, on the carbonyl group,nitrogen of the central section, and nitrogen atoms of triazine, for ITI, carboxylic group for ICA, and on the nitrogen atoms of triazinering for FDAT



Producto de Investigación




Artículos relacionados

Multicommutated Anodic Stripping Voltammetry at Tubular Bismuth Film Electrode for Lead Determinatio...

Evaluación del contenido de metales y su efecto en la estabilidad de antocianinas

Validation of a tubular bismuth film amperometric detector: Determination of diclofenac sodium by mu...

Facilitated transport of Hg(II) through novel activated composite membranes

Potentiometric quantification of saccharin by using a selective membrane formed by pyrrole electropo...

Determination of tetracyclines in milk samples by magnetic solid phase extraction flow injection ana...

Mercury Ions Removal from Aqueous Solution Using an Activated Composite Membrane

Determination of glucose by flow injection analysis with amperometric detection at Fe(III)-(tris(3,5...

Potentiometric quantification of saccharin by using a selective membrane formed by pyrrole electropo...

Simultaneous determination of tetracyclines in poultry muscle by capillary zone electrophoresis