Publication:
QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides

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Date

2025-11

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journal article

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Authors

Aracena, Andrés, Elgueta, Sebastián, Pizarro, Sebastián, Zúñiga, César

Publisher

Multidisciplinary Digital Publishing Institute (MDPI)

URI

https://repositorio.udla.cl/handle/udla/2176

DOI

https://doi.org/10.3390/toxics13100839

Keywords

highly hazardous pesticides, cleavage, QTAIM, TAFF, reactivity descriptors

Citation

Aracena, Andrés; Elgueta, Sebastián; Pizarro, Sebastián; Zúñiga, César (2025). QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides. Toxics, 13(10), 839. https://doi.org/10.3390/toxics13100839

Abstract

Highly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quant...

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