Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers

DUARTE, DARÍO J. R.; PERUCHENA, NÉLIDA M.; ALKORTA, IBON; BURALLI, GABRIEL J.

Chemphyschem

WILEY-V C H VERLAG GMBH

Año: 2017 vol. 18 p. 3498 - 3503

1439-4235

High-level quantum chemical calculations are performed to investigate C=Se···Se=Cinteractions. Bounded structures are found with binding energies between -4and -7kJ mol-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)function, and natural bond orbital analysis revealthat these particular Se···Se contacts can be considered to be quadruple Lewis acid?base interactions.