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The protocovalent N—O bond: quantum chemical topology (QCT of ELF and ELI-D) study on the bonding in the nitrous acid H—O—N=O and its relevancy to the experiment.
Autorzy
Rok wydania
2008
Czasopismo
Numer woluminu
460
Strony
559-562
DOI
10.1016/j.cplett.2008.06.051
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Topologically challenging, the protocovalent NO bond, which belongs to a distinct class called charge-shift bonds, has been identified in the HONO (cis, trans) molecules on the basis of topological analysis of the ELF and ELI-D functions obtained from the B3LYP and CASSCF(12,10) calculations. The presence of the protocovalent NO bond is associated with energetically possible dissociation channel: HONO(1A′) → OH(2π) + NO(2π).
Adres publiczny
https://doi.org/10.1016/j.cplett.2008.06.051
Strona internetowa wydawcy
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