Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
Fecha
2017Autor
Buralli, Gabriel Jesús
Duarte, Darío J. R.
Peruchena, Nélida María
Alkorta, Ibon
Metadatos
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High-level quantum chemical calculations are performed to investigate
C=Se···Se=C interactions. Bounded structures are
found with binding energies between @4 and @7 kJmol@1. An
energy decomposition analysis shows that dispersion is the
more attractive term, and in all cases save one, the electrostatic
interaction is attractive despite each selenium atom having a
positive s-hole at the extension of the C=Se bond. The topological
analysis of the molecular electrostatic potential and
L(r)=@r21(r) function, and natural bond orbital analysis reveal
that these particular Se···Se contacts can be considered to be
quadruple Lewis acid–base interactions.
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