Interactions of atrazine with transition metal ions in aqueous media: experimental and computational approach

Abstract

Transition metal ions have their own significances and utility. Externally applied pesticides may alter the bioavailability of these metal ions to plants through the coordinating ability of these pesticides with metal ions. In current study a series of metal complexes containing atrazine (Atr) group(s) attached to metal(II) (M) frame, with the formula; [M(Atr)n.xH2O.yCl] (where M = Mn, Fe, Co, Ni, Cu or Zn; n = 1 or 2; x = 1–4; y = 1–2), have been synthesized for the first time to check the interactions of atrazine with transition metal ions. More importantly, all the complexes were synthesized at neutral pH in aqueous medium. The major differences among the FTIR spectra were observed between 3,700–2,800 and 1,800–1,350 cm−1. On the basis of FTIR, CHN and computational study, it was observed that Mn, Ni and Cu formed complexes in 1:2 and Fe, Co and Zn in 1:1. The obtained results were supported by 3D molecular modeling using GAMESS computations as a package of ChemBio3D Ultra14 program. The FTIR spectral analysis and 3D molecular modeling suggests that the Atr can show coordination through the nitrogen (in between two side chains) of ring as well as nitrogen (non steric amine) of side chain with different metal ions.

Spectral, structural and energetic study of acephate, glyphosate, monocrotophos and phorate: an experimental and computational approach

“…At pH 10, it was observed that molecule 1 was involved in H-bonding leading to the formation of six-membered ring(s) and increases the conjugation. As a result of conjugation, increase in the π − π* transition was observed, which leads to the higher molar absorptivity (ε) ( Figure 1) [21][22][23][24][25][26][27]. A similar fact was applicable for molecule 2 and molecule 3 due to the formation of five-and four-membered chelation rings through H- bonding.…”

“…In the current study, out of four molecules 1-4, three molecules 1-3 are highly water soluble, so the risk of leaching into the aquatic environment is high if these are not quickly decomposed. The persistence of these toxic molecules in soils is a threat for soil fertility as they may inhibit the growth of beneficial microorganisms of soils [24][25][26][27][28][29][30][31][41][42][43][44][45][46][47][48][49][50]. So, parameters including the dipole moment and polarizability of any molecule can play the decisive role for its biodegradation including toxic agrochemicals [47][48][49].…”

Efficacious and Selective Oxidation of Atrazine with Hydrogen Peroxide Catalyzed by Magnetite Nanoparticles: Influence of Reaction Media

“…This H‐bonding interaction would help in stabilization of the geometry of atrazine so that Fe 3+ of MNPs can interact with nitrogen functionalities, preferably from aminoethyl side due to steric reasons and thereby could promote the oxidation of aminoalkyl group (Figure ). The interaction of atrazine with transition metal ions to form complexes is well known in literature . The interaction of Fe 3+ (hard acid) with amino derivative (hard base) can be explained by the hard‐soft acid base principle.…”

Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity

“…The formed products were characterized by various spectroscopic techniques, including CHN study, UVvis, IR, NMR spectrophotometer and Mass spectrometer. In general, almost all metal complexes have shown a slight blue shift coupled with decrease in intensity of stretching of band associated with hydroxyl and carbonyl groups of TCSA has been predicted/ noted by comparative IR spectra (Kumar et al 2015b). Interestingly, with the formation of metal-TCSA complexes, the stretching of carbonyl band, ν(C=O) of TCSA shifted from 1681 cm -1 to 1645-1670 cm -1 .…”