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Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers
Gabriel J Buralli1,2, Darío J R Duarte1,2, Nélida M Peruchena1,2
1Laboratorio de Estructura Molecular y Propiedades, Área de Química Física, Departamento de Química, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad 5460, 3400, Corrientes, Argentina.
Abstract:
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)=-∇2 ρ(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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