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Inne
Hydroperoxy radical as hydrogen bond donor : NH3-HOO complex - ab initio and topological study.
Autorzy
Rok wydania
2005
Czasopismo
Numer woluminu
406
Strony
366-370
DOI
10.1016/j.cplett.2005.03.022
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
This Letter analyses the hydrogen bond donor properties of the HOO radical. The NH3–HOO radical is examined by means of ab initio as well as topological methods. The obtained results are in good agreement with the conclusions given in an experimental paper devoted to the examination of this complex by means of IR spectroscopy in an argon matrix. In particular, present calculations confirm an open structure of this complex and the assignment of the observed bands. Anharmonic IR spectra for the complex are calculated. The necessity of distinction between geometry and structure of the complex is emphasized as the complex has an open structure and cyclic geometry
Adres publiczny
https://doi.org/10.1016/j.cplett.2005.03.022
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