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Kolekcje
Inne
On three-electron bonds and hydrogen bonds in the open-shell complexes. [H2X2]+ for X= F, Cl and Br.
Autorzy
Rok wydania
2007
Czasopismo
Journal of Chemical Information and Modeling
Numer woluminu
47
Strony
1021-1030
DOI
10.1021/ci600355g
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The [H2X2]+ (X = Cl, Br) formula could refer to two possible stable structures, namely, the hydrogen-bonded complex and the three-electron-bonded one. In contrary to the results published by other authors, we claim that for the F-type structures the hydrogen-bonded form is the only possible one and the [HFFH]+ complex is an artifact as its wave function is unstable. For all analyzed molecules, the IR anharmonic spectra have been simulated, which enabled a deeper analysis of other authors' published results of IR low-temperature matrix experiments. Topological atoms in molecules and electron localization function investigations have revealed that the nature of the bond in three-electron-bonded structures is similar to the covalent-depleted one in F2 or HOO molecules, but the effect of removing electrons from the bond area is stronger.
Słowa kluczowe
Chemical structure, Noncovalent interactions, Electron density, Chemical calculations, molecules
Adres publiczny
https://doi.org/10.1021/ci600355g
Strona internetowa wydawcy
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