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Magneto‐Structural and Computational Study of a Tetranuclear Copper Complex Displaying Carbonyl–π Interactions
Author(s) -
Kochem Amélie,
Faure Bruno,
Bertaina Sylvain,
Rivière Eric,
Giorgi Michel,
Réglier Marius,
Orio Maylis,
Simaan A. Jalila
Publication year - 2018
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201801032
Subject(s) - copper , intramolecular force , chemistry , density functional theory , crystallography , acetamide , amide , lone pair , atomic orbital , ligand (biochemistry) , non covalent interactions , computational chemistry , molecule , stereochemistry , electron , hydrogen bond , organic chemistry , physics , biochemistry , receptor , quantum mechanics
A tetranuclear copper(II) complex ( 1 ) was synthesized using 2‐hydroxy‐ N ‐(quinolin‐8‐yl)acetamide ligand. Single‐crystal X‐ray diffraction studies revealed that the complex consists of a distorted Cu 4 O 4 core in which the four copper(II) ions are linked by alkoxo bridges. X‐ray analysis also evidenced intramolecular noncovalent carbonyl–π interactions. Those interactions that are encountered between lone‐pair electrons (of the amide oxygen atoms here) and π* orbitals of aromatic rings, have been recently recognized as important stabilizing interactions (named n→π* Ar ). Computational studies using density functional theory (DFT) were conducted to evaluate the structural role of such interactions in the present tetranuclear entity. The magnetic properties of 1 were also investigated and DFT calculations were employed to predict, rationalize and correlate the exchange interactions operating within this original complex.