A molecular electron density theory (MEDT) study for the [3 + 2] cycloaddition (32CA) reaction of indoledione and N-methyl glycine with (E)-1-bromonitrostyrene leading to the spirooxindole-pyrrolidine adduct is presented. Electron localisation function (ELF) study of the in situ generated azomethine ylide classifies a pseudodiradical electronic structure associated with low activation energies. This 32CA reaction is a polar process with electronic flux from the strongly nucleophilic azomethine ylide to the strongly electrophilic nitrostyrene, confirmed from the global electron density transfer (GEDT) above 0.20 e at the transition states (TSs). Parr function analysis predicts the correct regioselectivity from the two-centre interactions. The reaction is kinetically controlled with negative free energy of reaction which makes it irreversible. The activation enthalpy of the favoured TS is lowered by 3.4, 6.3 and 9.3 kcal mol −1 in methanol relative to the other feasible reaction paths,
Polychlorinated biphenyls (PCBs) are a class of organic compounds listed as persistent organic pollutant and have been banned for use under Stockholm Convention (1972). They were used primarily in transformers and capacitors, paint, flame retardants, plasticizers, and lubricants. PCBs can be emitted through the primary and secondary sources into the atmosphere, undergo long-range atmospheric transport, and hence have been detected worldwide. Reported levels in ambient air are generally higher in urban areas. Active sampling of ambient air was conducted in Kanpur, a densely populated and industrialized city in the Indo-Gangetic Plain, for detection of 32 priority PCBs, with the aim to determine the concentration in gas/particle phase and assess exposure risk. More than 50 % of PCBs were detected in air. Occurrence in particles was dominated by heavier congeners, and levels in gas phase were below detection. Levels determined in this study are lower than the levels in Coastal areas of India but are at par with other Asian countries where majority of sites chosen for sampling were urban industrial areas. Human health risk estimates through air inhalation pathway were made in terms of lifetime average daily dose (LADD) and incremental lifetime cancer risks (ILCR). The study found lower concentrations of PCBs than guideline values and low health risk estimates through inhalation within acceptable levels, indicating a minimum risk to the adults due to exposure to PCBs present in ambient air in Kanpur.
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