z-logo
Premium
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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here
Accelerating Research

Address

John Eccles House
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom