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Can I read Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO~2~. Effect of the basis set in QCT on EtoBox?
Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO~2~. Effect of the basis set in QCT by Slawomir Berski; Zdzislaw Latajka; Agnieszka J. Gordon is a Chemistry article available to read on EtoBox.
What is Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO~2~. Effect of the basis set in QCT about?
The article focus on the isomerization of nitrous acid HONO to hydrogen nitryl HNO(2). Density functional (B3LYP) and MP2 methods, and a wide variety of basis sets, have been chosen to investigate the mechanism of this reaction. The results clearly show that there are two possible paths: 1) Uncatalysed isomerisation, trans-HONO --> HNO(2), involving 1,2-hydrogen shift and characterized by a large energetic barrier 49.7 divided by 58.9 kcal/mol, 2) Catalysed double hydrogen transfer process, trans-HONO + cis-HONO --> HNO(2) + cis-HONO, which displays a significantly lower energetic barrier in a range of 11.6 divided by 18.9 kcal/mol. Topological analysis of the Electron Localization Function (ELF) shows that the hydrogen transfer for both studied reactions takes place through the formation of a 'dressed' proton along the reaction path. Use of a wide variety of basis sets demonstrates a clear basis set dependence on the ELF topology of HNO(2). Less saturated basis sets yield two lone pair basins, V(1)(N), V(2)(N), whereas more saturated ones (for example aug-cc-pVTZ and aug-cc-pVQZ) do not indicate a lone pair on the nitrogen atom. Topological analysis of the Electron Localizability
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- Author
- Slawomir Berski; Zdzislaw Latajka; Agnieszka J. Gordon
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 2010
- Language
- EN
- Field
- Chemistry (Physical Sciences)
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