Quantum Chemical Study of the Thermochemical Properties of Organophosphorous Compounds A
QUANTUM CHEMICAL STUDY OF THE THERMOCHEMICAL PROPERTIES OF ORGANOPHOSPHOROUS COMPOUNDS A. Khalfa, M. Ferrari, R. Fournet, B. Sirjean, L. Verdier, Pierre-Alexandre Glaude To cite this version: A. Khalfa, M. Ferrari, R. Fournet, B. Sirjean, L. Verdier, et al.. QUANTUM CHEMICAL STUDY OF THE THERMOCHEMICAL PROPERTIES OF ORGANOPHOSPHOROUS COMPOUNDS. Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (42), pp.10527-10539. 10.1021/acs.jpca.5b07071. hal-01241498 HAL Id: hal-01241498 https://hal.archives-ouvertes.fr/hal-01241498 Submitted on 10 Dec 2015 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. QUANTUM CHEMICAL STUDY OF THE THERMOCHEMICAL PROPERTIES OF ORGANOPHOSPHOROUS COMPOUNDS A. Khalfa, M. Ferrari1, R. Fournet1, B. Sirjean1, L. Verdier2, P.A. Glaude1 1Laboratoire Réactions et Génie des Procédés, Université de Lorraine, CNRS, 1 rue Grandville, BP 20451, 54001 NANCY Cedex, France, 2DGA Maîtrise NRBC, Site du Bouchet, 5 rue Lavoisier, BP n°3, 91710 Vert le Petit, France Abstract Organophosphorous compounds are involved in many toxic compounds such as fungicides, pesticides, or chemical warfare nerve agents. The understanding of the decomposition chemistry of these compounds in the environment is largely limited by the scarcity of thermochemical data.
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