The present study was designed to synthesize the bioactive molecule 2,2-bis(2,4-dinitrophenyl)-2-(phosphonatomethylamino)acetate (), having excellent applications in the field of plant protection as a herbicide. Structure of newly synthesized molecule was confirmed by using the elemental analysis, mass spectrometric, NMR, UV-visible, and FTIR spectroscopic techniques. To obtain better structural insights of molecule, 3D molecular modeling was performed using the GAMESS programme. Microbial activities of were checked against the pathogenic strains (NCIM 902) and (NCIM 2501). Molecule has shown excellent activities against fungal strain (35 μg/l) and bacterial strain (25 μg/l). To check the medicinal significance of molecule , interactions with bovine serum albumin (BSA) protein were checked. The calculated value of binding constant of molecule-BSA complex was 1.4 × 10 M, which were similar to most effective drugs like salicylic acid. More significantly, as compared to herbicide glyphosate, molecule has exhibited excellent herbicidal activities, in pre- and post-experiments on three weeds; barnyard grass (), red spranglitop (), and yellow nuts (). Further, effects of molecule on plant growth-promoting rhizobacterial (PGPR) strains were checked. More interestingly, as compared to glyphosate, molecule has shown least adverse effects on soil PGPR strains including the (NCIM 2749), (NCIM 5096), and (NCIM 2847).
In the current study, experimental (UV-visible, Fourier transform infrared [FTIR], 1 H-NMR and scanning electron microscope) and computational (UV-visible, FTIR, 1 H-NMR, HOMO-LUMO, steric and geometric parameters) analyses of acephate, glyphosate, monocrotophos and phorate were performed for the first time. Computational studies were performed at the HF/6-311G(d,p) level of theory. It was found that experimental values of UV-visible, FTIR, 1 H-NMR and geometric data were in very good agreement with the computational ones. The current study may assist future studies, like spectral analysis, pesticide(s) detection, surface behaviour and decomposition analysis of top selling titled pesticides of world market.
A systematic computational study has been carried out to investigate the effect of variation of countercations on the structures, stability, and electronic properties of six zincate salts, R2ZM [where ZM=[Zn(OSO2Me)4]2−; R=Et4N+ (EZM), Et3MeN+ (E3MZM), Et2Me2N+ (E2 M2ZM), EtMe3N+ (EM3ZM), Me4N+ (MZM), and H4N+ (HZM)], based on weakly‐coordinating alkanesulfonate ligand. The Computational exploration compared the binding energies (BEs), change in Gibb's free energies (▵Gform), HOMO‐LUMO energy gaps (HLEGs) and other derived parameters, using B97‐D/cc‐pVDZ level of study, to investigate the stability pattern, structures, and electronic properties of the cation‐anion set of models. The comparative analyses of model salts reveal the stability order as HZM > MZM > EM3ZM > E3MZM > E2 M2ZM > EZM on account of the involved primary and secondary interactions, BEs, and the ▵Gform. Few other important electronic parameters that are closely associated with the chemical reactivity, chemical hardness, chemical potential, and electrophilicity index are highest for HZM salt (most stable), whereas, lowest (least reactive) value was found in case of its dipole moment. The present study on salts based on less explored weakly‐coordinating alkanesulfonate ligand would assist in predicting the rational synthesis and design of new metal‐containing salts with properties for desired applications.
The one‐pot reactions between anhydrous zinc acetate, diethyl or di‐n‐propyl sulfite, and tetraalkylammonium iodide (120 °C, 12 h) proceed through sulfur‐centered Arbuzov‐type rearrangement to afford [R14N]2[Zn(OSO2R)4] [R1, R = Et (1); R1 = nBu, R = nPr (2)] bearing alkanesulfonate groups bound to the metal center. The zincate salts 1 and 2 are used as precursors for the synthesis of neutral and cationic coordination complexes, namely, [Zn(OSO2Et)2(bipy)(dmso)2] (3; bipy = 4,4′‐bipyridine, dmso = dimethyl sulfoxide), [Zn(OSO2nPr)2(bipy)2]·dmso·H2O (4), [Zn(bipy)(H2O)4](OSO2Et)2 (5), [Zn(H2O)6](OSO2Et)2 (6), and [Zn(H2O)6](OSO2nPr)2 (7). X‐ray crystallographic studies of 3–7 reveal that the alkanesulfonate groups act as prolific H‐bond acceptors and assist the transformation of zero‐, one‐, or two‐dimensional coordination frameworks into three‐dimensional structural motifs.
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