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

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

Chemphyschem

WILEY-V C H VERLAG GMBH

Año: 2017

1439-4235

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 kJ/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 σ hole at the extension of the C=Se bond. The topological analysis of the molecular electrostatic potential and L(r)=-∇2ρ(r) function, and natural bond orbital analysis reveal that these particular Se???Se contacts can be considered to be quadruple Lewis acid--base interactions.