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Simultaneous Occurrence of Quadruple Lewis Acid–Base Interactions between Selenium Atoms in Selenocarbonyl Dimers
Author(s) -
Buralli Gabriel J.,
Duarte Darío J. R.,
Perucheélida M.,
Alkorta Ibon
Publication year - 2017
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201700682
Subject(s) - lewis acids and bases , chemistry , quantum chemical , selenium , atom (system on chip) , computational chemistry , natural bond orbital , binding energy , crystallography , chemical physics , molecule , atomic physics , density functional theory , physics , organic chemistry , computer science , embedded system , catalysis
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.