Iso-nitrous acid: spectral frequencies and possible synthetic pathwaysElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b107637j

Autor:	H. O. Pritchard, Wai-To Chan
Rok vydání:	2002
Předmět:	Harmonic vibration Nitrous acid chemistry.chemical_compound chemistry Series (mathematics) Computational chemistry General Physics and Astronomy Molecule Physical and Theoretical Chemistry Combustion
Zdroj:	Physical Chemistry Chemical Physics. 4:557-560
ISSN:	1463-9084 1463-9076
Popis:	Several recent computational studies have predicted the possible formation in combustion systems of the unknown species H–NO2, iso-nitrous acid. We report here high-level calculations of the harmonic vibration frequencies as an aid to identification, together with a series of intermediate-level CCSD(T) and hybrid density functional calculations for the reactions of NO2 with various hydrogen-containing molecules, viz. H2, HO2, HCHO, H2O, H2S, CH3OH, HBr, HI, and cis- and trans-HONO, in an attempt to identify likely routes to a synthesis.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::bcd0840cd2b2dcfcad0adfbecfae9a40 https://doi.org/10.1039/b107637j Zobrazit plný text záznamu