Initial stage of the degradation of three common neonicotinoids: theoretical prediction of charge transfer sites

Abstract

Tautomerization of acetamiprid gives alternatives to search new pathways for its degradation in water.

Imidacloprid Crystal Polymorphs for Disease Vector Control and Pollinator Protection

“…33 Conformer energies were determined as a function of θ py and θ imi angles (Figure 4b, SI) as previously obtained. 47,48 The fixed θ py and θ imi torsional angles are defined as previously reported; 48 all other degrees of freedom were allowed to relax. The observed conformers are not found near the local minima (except for Form V), with energies that span a range of more than 15 kJ mol −1 (Figure 4b).…”

“…The relative gas phase energies of the IMI conformers in the polymorphs were calculated using density functional theory (DFT) (see Methods), adding six new experimental structures to those reported previously for Form I and II . Conformer energies were determined as a function of θ py and θ imi angles (Figure b, SI) as previously obtained. , The fixed θ py and θ imi torsional angles are defined as previously reported; all other degrees of freedom were allowed to relax. The observed conformers are not found near the local minima (except for Form V), with energies that span a range of more than 15 kJ mol –1 (Figure b).…”

“…Density functional theory (DFT) calculations were run in the Gaussian16 software package using the PBE0 functional and the 6-311++G­(d,p) basis set, , as for the optimizations reported in ref . The two torsional angles were constrained to fixed values, and all other degrees of freedom were allowed to relax.…”

Computational tools to study non-covalent interactions and confinement effects in chemical systems

“…These interactions are crucial to understanding the forces that command chemical processes. [38][39][40][41][42] In particular, hydrogen bonds are of interest since they contribute to the stabilization of diverse systems. [43][44][45][46][47][48][49][50][51][52][53][54][55] Those involved in solvated systems deserves attention, for example, to study the dissociation of neonicotinoids, 39 in the analysis of the formation of clathrates in mars 40 or in the investigation of systems like [Cu(H 2 O) n ] 2+ or clusters as (NaCl) n (H 2 O) 2n .…”

“…[38][39][40][41][42] In particular, hydrogen bonds are of interest since they contribute to the stabilization of diverse systems. [43][44][45][46][47][48][49][50][51][52][53][54][55] Those involved in solvated systems deserves attention, for example, to study the dissociation of neonicotinoids, 39 in the analysis of the formation of clathrates in mars 40 or in the investigation of systems like [Cu(H 2 O) n ] 2+ or clusters as (NaCl) n (H 2 O) 2n . In many cases, OÁ Á ÁH-O, OÁ Á ÁH-N, NÁ Á ÁH-O, or NÁ Á ÁH-N are hydrogen bonds that stabilize the systems.…”