Structure of the HOO-N=N-OOH intermediate in hydrogen peroxide activation of N2: Quantum chemical DFT calculations

Autor:	M. G. Loriya, Ivan I. Zakharov, A. B. Tselishchev
Rok vydání:	2013
Předmět:	Chemistry Singlet oxygen Radical chemistry.chemical_element Nitrogen Isotopomers Inorganic Chemistry chemistry.chemical_compound Computational chemistry Excited state Materials Chemistry Reactivity (chemistry) Density functional theory Physical and Theoretical Chemistry Ground state
Zdroj:	Journal of Structural Chemistry. 54:10-16
ISSN:	1573-8779 0022-4766
DOI:	10.1134/s0022476613010022
Popis:	Quantum chemical calculations of the electronic and geometric structure of the HOO-N=N-OOH intermediate in the activation reaction of molecular nitrogen are performed by the density functional theory method at the B3LYP/6-311++G(3df,3pd) level. For HOO-*N=N*-OOH isotopomers with respect to nitrogen the spectroscopic parameters of the intermediate are characterized, which indicate the possibility of its experimental detection. The reactivity of the high energy state HOO* (2 A′) in the activation of N2 is analyzed. The possibility of the generation of singlet oxygen O2 (1Δ g ) is considered in the dimerization of radicals with the ground state HOO (2 A″) followed by the sensitization of excited HOO* (2 A′). A substantiated process of bonding of molecular nitrogen is given as an example of the self-organization of a chemical system in the activation of a hard-to-oxidize N2 substance.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7e0aba45d81e0ea8bf856d06d69969f1 https://doi.org/10.1134/s0022476613010022 Zobrazit plný text záznamu Plný text ve formátu PDF