Co-operation of π⋯π, Cu(II)⋯π, carbonyl⋯π and hydrogen-bonding forces leading to the formation of water cluster mimics observed in the reassessed crystal structure of [Cu(mal)(phen)(H2O)]2·3H2O (H2mal=malonic acid, phen=1,10-phenanthroline)

Choudhury, Somnath Ray; Lee, Hon Man; Hsiao, Tsun Hung; Colacio, Enrique; Jana, Atish Dipankar; Mukhopadhyay, Subrata

doi:10.1016/j.molstruc.2009.12.048

Cited by 29 publications

(3 citation statements)

References 99 publications

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“…In contrast to the calculated ferromagnetic behavior for the defined dimeric or tetrameric model structures just discussed, the crystalline material consists of infinite chains that are linked by a hydrogen-bond network, including via water clusters. Hence, as observed for a related system, the influence of long-range antiferromagnetic exchange interactions via the above noncovalent intermolecular linkages seems likely to account for the observed difference between the calculated and experimental results for the magnetic exchange behavior of this system.…”

Section: Resultsmentioning

confidence: 56%

Complexation, Computational, Magnetic, and Structural Studies of the Maillard Reaction Product Isomaltol Including Investigation of an Uncommon π Interaction with Copper(II)

et al. 2011

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The metal complexation properties of the naturally occurring Maillard reaction product isomaltol HL(2) are investigated by measurement of its stability constants with copper(II), zinc(II), and iron(III) using potentiometric pH titrations in water, by structural and magnetic characterization of its crystalline complex, [Cu(L(2))(2)]·8H(2)O, and by density functional theory calculations. Strong complexation is observed to form the bis(isomaltolato)copper(II) complex incorporating copper in a typical (pseudo-)square-planar geometry. In the solid state, extensive intra- and intermolecular hydrogen bonding involving all three oxygen functions per ligand assembles the complexes into ribbons that interact to form two-dimensional arrays; further hydrogen bonds and π interactions between the furan moiety of the anionic ligands and adjacent copper(II) centers connect the complexes in the third dimension, leading to a compact polymeric three-dimensional (3D) arrangement. The latter interactions involving copper(II), which represent an underappreciated aspect of copper(II) chemistry, are compared to similar interactions present in other copper(II) 3D structures showing interactions with benzene molecules; the results indicate that dispersion forces dominate in the π system to chelated copper(II) ion interactions.

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Section: Resultsmentioning

confidence: 56%

Complexation, Computational, Magnetic, and Structural Studies of the Maillard Reaction Product Isomaltol Including Investigation of an Uncommon π Interaction with Copper(II)

et al. 2011

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“…The offset arrangement between successive dimeric units is shown in Figure b. Each Cu(II) center is located 3.6 Å from the centroid of a pyridyl ring present in an adjacent dimer unit, in accordance with the presence of weak “axial” interactions between the copper centers and the π-systems of these rings. − When viewed from off the c -crystallographic axis the zigzag pattern formed by adjacent columns is illustrated in Figure c. No other significant intermolecular interactions are present between dimer units.…”

Section: Resultsmentioning

confidence: 90%

Interaction of Copper(II) with Ditopic Pyridyl-β-diketone Ligands: Dimeric, Framework, and Metallogel Structures

Dudek

Clegg

Glasson

et al. 2011

Crystal Growth & Design

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The interaction of Cu(II) with three β-diketone ligands of type R 1 C(O)CH 2 C(O)R 2 (where R 1 = 2-, 3-, or 4-pyridyl and R 2 = C 6 H 5 , respectively), HL 1 -HL 3 , along with the X-ray structures and the pK a values of each ligand, are reported. HL 1 yields a dimeric complex of type [Cu(L 1 ) 2 ] 2 . In this structure, two deprotonated HL 1 ligands coordinate in a trans planar fashion around each Cu(II) center, one oxygen from each CuL 2 unit bridges to an axial site of the second complex unit such that both Cu(II) centers attain equivalent five-coordinate square pyramidal geometries. The two-substituted pyridyl groups in this complex do not coordinate, perhaps reflecting steric factors associated with the closeness of the pyridyl nitrogen to the attached (conjugated) β-diketonato backbone of each ligand. The remaining two Cu(II) species, derived from HL 2 and HL 3 , are both coordination polymers of type [Cu(L) 2 ] n in which the terminal pyridine group of each ligand is intermolecularly linked to an adjacent copper center to generate the respective infinite structures. HL 2 was also demonstrated to form a fibrous metallogel when reacted with CuCl 2 in an acetonitrile/water mixture under defined conditions.

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“…Our group has shown paramount interest in this aspect during last couple of years. We have intended to provide an atomistic picture of self-assembly process along with the nature of various molecular packing forces, which govern the organization of molecular components in solid state, in both organic and inorganic complexes. − We have studied self-assembly of several metal malonate or nitrilotriacetate complexes in the presence of various heterocyclic bases (2-amino-4-picoline, − , 2-aminopyridine, ,, 1,10-phenanthroline, 4-aminopyridine , ) and organic complexes bearing derivatives of terpyridine ligands . During the course of our study, we have noticed several factors like reaction pH, clustering tendency of solvent water molecules, presence of different counteranions, unprecedented dimerization of heteroarenes and several weak forces (π–π, anion−π, lone pair (lp)−π) other than hydrogen bonds, have profound influence on the self-assembly process.…”

Section: Introductionmentioning

confidence: 99%

3-Picoline Mediated Self-Assembly of M(II)–Malonate Complexes (M = Ni/Co/Mn/Mg/Zn/Cu) Assisted by Various Weak Forces Involving Lone Pair−π, π–π, and Anion···π–Hole Interactions

et al. 2014

Self Cite

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Five M(II)-malonate complexes having a common formula (C(6)H(9)N(2))(4)[M(II)(C(3)H(2)O(4))(2)(H(2)O)(2)](PF(6))(2).(H(2)O)(2) (1-5) [where C(6)H(9)N(2) = protonated 3-picoline, M(II) = Ni/Co/Mn/Mg/Zn, C(3)H(4)O(4) = malonic acid, and PF(6)(-) = hexafluorophospahte], have been synthesized and their crystal structures have been determined. Complexes 1-5 were found to be isostructural and protonated 3-picoline has primarily mediated the self-assembly process. Role of a discrete water dimer in complexes 1-5 was also studied. Weaker π-interactions have also played crucial role in stabilizing 1D chain constructed by discrete [M(II)(C(3)H(2)O(4))(2)(H(2)O)(2)] units. An additional copper complex namely, (C(6)H(9)N(2))(4)[Cu(C(3)H(2)O(4))(2)](PF(6))(2) (6) has been synthesized from the same reagents and was found to have a completely different structure from the others. Structures of all the complexes are fully described and compared here. Moreover, the lone pair-π and π-π noncovalent interactions have been analyzed by means of DFT calculations, mainly focusing our attention to the influence of the coordinating metal on the strength of the interactions and the interplay between hydrogen bonding and π-interactions. We also present here Hirshfeld surface analysis to investigate the close intermolecular contacts.

show abstract

Co-operation of π⋯π, Cu(II)⋯π, carbonyl⋯π and hydrogen-bonding forces leading to the formation of water cluster mimics observed in the reassessed crystal structure of [Cu(mal)(phen)(H2O)]2·3H2O (H2mal=malonic acid, phen=1,10-phenanthroline)

Cited by 29 publications

References 99 publications

Complexation, Computational, Magnetic, and Structural Studies of the Maillard Reaction Product Isomaltol Including Investigation of an Uncommon π Interaction with Copper(II)

Complexation, Computational, Magnetic, and Structural Studies of the Maillard Reaction Product Isomaltol Including Investigation of an Uncommon π Interaction with Copper(II)

Interaction of Copper(II) with Ditopic Pyridyl-β-diketone Ligands: Dimeric, Framework, and Metallogel Structures

3-Picoline Mediated Self-Assembly of M(II)–Malonate Complexes (M = Ni/Co/Mn/Mg/Zn/Cu) Assisted by Various Weak Forces Involving Lone Pair−π, π–π, and Anion···π–Hole Interactions

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