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Quantum chemical investigation of formation of polychlorodibenzo-p-dioxins and dibenzofurans from oxidation and pyrolysis of 2-chlorophenol.
Density functional theory (DFT) calculations have been used to obtain thermochemical parameters for formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/PCDF) from the oxidation ofExpand
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Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions.
The atmospheric degradation of dibenzofuran (DF) initiated by OH addition has been studied by using density functional theory (B3LYP method). Site C1 in DF is predicted to be the favored site for OHExpand
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Theoretical study in the dimerisation of 2-chlrothiophenol/2-chlorothiophenoxy: Precursors to PCDT/TA
Despite wide use of chlorinated thiophenols as intermediates in organic synthesis, their role as persistent organic pollutant has not yet been fully addressed. Chlorothiophenols have found widespreadExpand
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A mechanistic and kinetic study on the formation of PBDD/Fs from PBDEs.
This study presents a detailed mechanistic and kinetic investigation that explains the experimentally observed high yields of formation of polybrominated dibenzo-p-dioxins and dibenzofurans (PBDD/Fs)Expand
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Formation of Environmentally Persistent Free Radicals on α-Al2O3.
Metal oxides exhibit catalytic activity for the formation of environmentally persistent free radicals (EPFRs). Here, we investigate, via first-principles calculations, the activity of aluminaExpand
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Theoretical study of unimolecular decomposition of catechol.
This study develops the reaction pathway map for the unimolecular decomposition of catechol, a model compound for various structural entities present in biomass, coal, and wood. Reaction rateExpand
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Quantum chemical study on formation of PCDT/TA from 2-chlorothiophenol precursor.
This contribution investigates the thermochemical and kinetic parameters pertinent to the homogeneous gas-phase formation of two groups of pollutants, polychlorinated dibenzothiophenes (PCDT) andExpand
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Formation and chlorination of carbazole, phenoxazine, and phenazine.
This contribution presents pathways for the formation of the three nitrogenated dioxin-like species, carbazole, phenoxazine, and phenazine via unimolecular rearrangements of diphenylamine (DPA) andExpand
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Mechanism of thermal decomposition of tetrabromobisphenol A (TBBA).
This study presents a detailed investigation into the gas-phase thermal decomposition of tetrabromobisphenol A (TBBA), that is, the most widely used brominated flame retardant (BFR). Elimination ofExpand
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Pyrolysis of permethrin and formation of precursors of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) under non-oxidative conditions.
This article reports the computational and experimental results of the thermal decomposition of permethrin, a potential source of dibenzo-p-dioxins (PCDD) and polychlorinated dibenzofurans (PCDF). WeExpand
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