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Coordination Complexes Exhibiting Anion · · ·pi Interactions: Synthesis, Structure, and Theoretical Studies
Authors:
L.
Barrios
(Universitat de Barcelona)
,
Guillem
Aromi
(Universitat de Barcelona)
,
Antonio
Frontera
(Universitat de les Illes Balears)
,
David
Quinonero
(Universitat de les Illes Balears)
,
Pere
Deya
(Universitat de les Illes Balears)
,
Patrick
Gamez
(Leiden University)
,
Olivier
Roubeau
(Universite Bordeaux)
,
Simon
Teat
(Advanced Light Source)
,
Elizabeth
Shotton
(Diamond Light Source)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Inorganic Chemistry
, VOL 47 (13)
, PAGES 5873-5881
State:
Published (Approved)
Published:
May 2008
Abstract: The polydentate ligand 2,4,6-tris(dipyridin-2-ylamino)-1,3,5-triazine (dpyatriz) in combination with the Cu(ClO4)2/CuX2 salt mixtures (X? = Cl?, Br?, or N3?) leads to the formation of molecular coordination aggregates with formulas [Cu3Cl3(dpyatriz)2](ClO4)3 (2), [Cu3Br3(dpyatriz)2](ClO4)3 (3), and [Cu4(N3)4(dpyatriz)2(DMF)4(ClO4)2](ClO4)2 (4). These complexes consist of two dpyatriz ligands bridged via coordination to CuII and disposed either face-to-face in an eclipsed manner (2 and 3) or parallel and mutually shifted in one direction. The copper ions complete their coordination positions with Cl? (2), Br? (3), or N3?, ClO4?, and N,N-dimethylformamide (DMF) (4) ligands. All complexes crystallize together with noncoordinate ClO4? groups that display anion···? interactions with the triazine rings. These interactions have been studied by means of high level ab initio calculations and the MIPp partition scheme. These calculations have proven the ClO4?···[C3N3] interactions to be favorable and have revealed a synergistic effect from the combined occurrence of ??? stacking of triazine rings and the interaction of these moieties with perchlorate ions, as observed in the experimental systems.
Journal Keywords: Small Molecule Crystallography
Subject Areas:
Chemistry
Facility: SRS and ALS