Phosgene

Bast, Cheryl B; Glass-Mattie, Dana F.

doi:10.1016/b978-0-12-819090-6.00023-4

Cited by 3 publications

(1 citation statement)

References 45 publications

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“…Phosgene is an infamous Great War gas, thought to have killed tens of thousands of soldiers [12][13][14][15] . The effects of exposure to high concentrations of phosgene typically follow three phases.…”

Section: Discussionmentioning

confidence: 99%

A chance insight into the mechanism of phosgene toxicity

Daplan,

Turin

2024

Preprint

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It has long been known that phosgene, a deadly war gas and industrial reagent, causes intense oxidative stress, but how it does so remains unclear. Here we report an accidental discovery: electron spin resonance spectroscopy (ESR) of live fruit flies reveals that phosgene exposure results in a distinctive manganese (II) hyperfine spectrum. The Mn(II) signal correlates with mitochondrial SOD2 expression. We suggest that phosgene acylates a highly conserved SOD2 active site tyrosine. This prevents the Mn redox cycling between ESR-silent Mn(III) and ESR-active Mn(II) that is required for superoxide dismutation. We propose that mitochondrial SOD2 inactivation is responsible for phosgene toxicity.

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Section: Discussionmentioning

confidence: 99%

A chance insight into the mechanism of phosgene toxicity

Daplan,

Turin

2024

Preprint

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Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants

et al. 2022

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The development of smart sensing devices for toxic analytes detection especially lung irritants is much essential. The cyclic conducting polymers having in nite 𝜋-conjugation are proved to be highly sensitive for toxic analytes. Herein, by using the DFT approach, we investigated the sensing mechanism of cyclotetrapyrole (CTPy) for accurate detection of phosgene, diphosgene, chloropicrin and chlorine at the B3LYP-D3/6-31+ G (d, p) level. The calculated interaction energies show the physisorption of lungs irritants over the CTPy surface. Natural bond orbital (NBO) and charge decomposition (CDA) analyses predict charge transfer interactions in the complexes. The reduced density gradient (RDG) approach reveals that charge transfer electrostatic hydrogen bonding interactions dominate in the complexes. The sensitivity of CTPy towards lung irritants is further illustrated by the reduction in HOMO-LUMO energy gaps, red shifting of λ max in UV-Visible specta. Density of state (DOS) analysis a rm that enhanced conductivity upon complexation is due to the origination of new energy states in occupied and virtual orbitals nearer to the Fermi level. Moreover, PDOS spectra show that CTPy primarily contributes to the energy of HOMO. The outcome of the current study depicts appreciable sensitivity of CTPy towards lung irritants. We believe that the upshot of the current ndings and their forecasts will provide useful guidelines for an experimentalist to design highly sensitive sensors for toxic analytes using CTPy. Highlights 1. The highest Q NBO transfer towards the analyte (−0.121) is seen in the chlorine@CTPy complex.2. The highest reduction in E g (61 %) betweenoccupied and virtual orbitals is noticed in chlorine@CTPy.3. The orbital overlap results in a 41 % red shifting of in chlorine@CTPy. 4. Cyclotetrapyrole is highly sensitive for chlorine.

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