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Inne
Protocovalent N–O bonding in methyl nitrite (CH3ONO) and ethyl nitrite (C2H5ONO). Topological analysis of the electron localization function (ELF) and electron localizability indicator (ELI-D) functions.
Autorzy
Rok wydania
2010
Czasopismo
Numer woluminu
493
Strony
392-398
DOI
10.1016/j.cplett.2010.05.054
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Topological analysis of the ELF and ELI-D functions has been carried out using DFT and CASSCF methods for cis- and trans-isomers of methyl nitrite (CH3ONO), as well as three conformers of ethyl nitrite (C2H5ONO). The N–O central bond is of protocovalent type and is represented by the V(N) and V(O) attractors (basins), with a population of 0.79/1.15e in CH3ONO and 1.08/1.12e in C2H5ONO. The correspondence between the protocovalent N–O bond and the most favourable dissociation channel, previously observed for nitrous acid (HONO) [9], has been confirmed.
Adres publiczny
https://doi.org/10.1016/j.cplett.2010.05.054
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