Complexation and enantioselectivity of novel bridge-like uranyl- 2-((1Z,9Z)-9-(2-Hydroxyphenyl)-3,5,6,8-tetrahydrobenzo[h][1,4,7,10] dioxadiazacyclododecin-2-yl)-5-methoxyphenol with chiral organophosphorus pesticide enantiomers of R/S-malathions

Theoretical unraveling the complexation and separation of uranyl–ligand complexes towards chiral R/S‐profenofos

“…According to our previous studies, the enantioselectivity difference of receptor to chiral molecules may result from the covalency difference of the coordination bonds. [16,43] It could be seen from Table 2 that the MBOs of the bonds U N 1 , U N 2 , and U N 3 are at range of 0.38-0.43, indicating that bonds' covalent components are low, but their MBOs are all within the range of normal coordination bonds, and their MBOs remained basically no change in the four complexes of receptor-guests, suggesting that the coordination bonds of the donors N 1 , N 2 , and N 3 with uranyl are very stable but has little effect on the separation of enantiomers R/S-PFFs. The MBO of P O 3 bond of guest was decreased significantly after coordination, exhibiting that the receptors have strong coordination action and recognition effect on the guests.…”

“…[38][39][40][41] Their insecticidal mechanism is to phosphorylate the active site of acetylcholinesterase by inhibiting the acetylcholinesterase in the organism, thereby losing the ability to decompose acetylcholine. [42][43][44] R/S-Profenofos (R/S-PFFs), as shown in Figure 1, is a representative of COPs used to control many pests of cotton, fruit trees, and other crops. [45] However, different configurations of COPs have different biological toxicity, [46][47][48] and excessive use can cause great harm to the environment and humans.…”

Unraveling complexation and enantioseparation of a new chiral‐at‐uranium complex to chiral pesticides R/S‐malaoxons

“…Tao et al developed a Uranyl-HTDM receptor for theoretical studies on the separation and recognition of malathion. 14 Yang et al devised Uranyl-HTTDN receptors for coordination and enantioselectivity studies of methamidophos and acephates, respectively. 16 Liu et al designed two receptors, Uranyl-TMMT and Uranyl-TMMO, to study the separation and coordination capacity for profenofos and presented good separation results.…”

“…However, conducting experiments is bound to be difficult and contingent, so the use of computational methods can provide the theoretical basis and alternative solutions for experimental studies and avoid many risks. 3 The design and applications of uranyl complexes have been quite extensive, such as studies employing uranyl complexes for the separation of lanthanides and actinides, [4][5][6][7][8][9] the separation of chiral enantiomers, [10][11][12][13][14][15][16] and the removal and extraction of radionuclides. [17][18][19][20] Among them, the separation of chiral enantiomers using uranyl-containing receptors is a promising and valuable study.…”

“…Thus, it is of great significance to design a molecule capable of selectively separating and recognizing chiral insecticides, or to prepare it into special materials 32,33 and put it into use. Tao et al developed a Uranyl‐HTDM receptor for theoretical studies on the separation and recognition of malathion 14 . Yang et al devised Uranyl‐HTTDN receptors for coordination and enantioselectivity studies of methamidophos and acephates, respectively 16 .…”