Catalytic effects of copper on dibenzo‐p‐dioxin and polychlorinated dibenzo‐p‐dioxin generations usingab initiomolecular orbital method

Autor:	Nagahiro Saito, Mitsuhito Hirota, Junichi Kato, Akio Fuwa
Rok vydání:	2001
Předmět:	Steric effects Health Toxicology and Mutagenesis Ab initio chemistry.chemical_element Hydrogen atom Pollution Copper Catalysis chemistry.chemical_compound chemistry Computational chemistry Environmental Chemistry Phenol heterocyclic compounds Molecular orbital Phenols
Zdroj:	Toxicological & Environmental Chemistry. 81:133-146
ISSN:	1029-0486 0277-2248
DOI:	10.1080/02772240109359026
Popis:	The roles played by copper in dibenzo‐p‐dioxin formation from the precursor phenol have been investigated using ab initio molecular orbital calculation, and the following catalytic roles of copper has been identified: (i) stabilization of the total energy owing to the absorption of phenol, (ii) reduction of oxygen‐hydrogen bond strength in phenol, and (iii) reduction of steric effect of hydrogen atom in pre‐dioxin. The catalytic effect of copper has been shown in terms of the smaller apparent activation energy. In the case of polychlorinated dibenzo‐p‐dioxins generation from precursor polychlorinated phenols, the catalytic roles (i), i.e., the stabilization of the total energy of precursor, would become even stronger. On the other hand, the catalytic roles (ii) and (iii) are unchangeable regardless of the existence of substituted chlorine atom.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7abfd03ed3ae6d137688e2ca0ce49572 https://doi.org/10.1080/02772240109359026 Zobrazit plný text záznamu