Assembly molecular architectures based on structural variation of metalloligand [Cu(PySal)2] (PySal=3-pyridylmethylsalicylideneimino)

Wang, Xiu-Jian; Jian, Hong-Xia; Liu, Ziping; Ni, Qing-Ling; Gui, Liu-Cheng; Tang, Lin-Hua

doi:10.1016/j.poly.2008.05.005

Cited by 27 publications

(7 citation statements)

References 44 publications

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“…These facts contribute to widening the concept of stacking interactions, since it was shown , that aromaticity is not essential for stacking. It has been also shown that chelates − or nonaromatic hydrocarbons ,, form strong stacking interactions.…”

Section: Introductionmentioning

confidence: 99%

Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations

Filipović¹,

Hall

Zarić

2019

Crystal Growth & Design

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Stacking interactions of resonance-assisted hydrogen-bridged rings are quite common, as 44% of their crystal structures show mutually parallel contacts. Highlevel quantum-chemical calculations by the CCSD(T)/CBS method indicate that these interactions are quite strong, up to −4.7 kcal/mol. This strength is comparable to the stacking interactions of saturated hydrogen-bridged rings (−4.9 kcal/mol), while it is substantially stronger than stacking interaction between two benzene molecules (−2.7 kcal/mol). Symmetry-adapted perturbation theory energy decomposition analysis shows that the dispersion component makes the major contribution in total interaction energy, but it is mostly canceled by the exchange-repulsion term in some systems, while electrostatic attraction terms are very significant in all systems. The electrostatic terms can be dominant or similar to the net dispersion term.

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Section: Introductionmentioning

confidence: 99%

Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations

Filipović¹,

Hall

Zarić

2019

Crystal Growth & Design

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“…Noncovalent stacking interactions between aromatic rings are all-present in nature, but their accurate characterization still remains a challenging task, both theoretically and experimentally. In the last couple of years, new methods have been developed and used, particularly with stacking interactions in mind. − Generally, stacking interactions between aromatic organic molecules or fragments were studied, − but it was shown that other planar molecules and fragments could also form parallel interactions. − By analyzing the data in the Cambridge Structural Database (CSD), stacking interactions between chelate and C 6 -aromatic rings were identified in the crystal structures of square-planar transition metal complexes. − Planar chelate rings with delocalized π-bonds can also form CH/π interactions with C 6 -aromatic rings. − However, analysis of the CSD has shown that stacking interactions are preferred to CH/π interactions in these complexes . The energies of stacking interactions of benzene with chelate ring were calculated, and results show that chelate–benzene stacking interactions are remarkably stronger than benzene–benzene interactions.…”

Section: Introductionmentioning

confidence: 99%

Stacking Interactions between Square-Planar Metal Complexes with 2,2′-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations

Petrović¹,

Janjić

Zarić

2014

Crystal Growth & Design

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Stacking interactions between square-planar metal complexes containing bipyridine ligands (bipy) were studied by analyzing data in the Cambridge Structural Database (CSD) and by density functional theory (DFT) calculations. In most of the crystal structures, two bipy complexes were head-to-tail oriented. On the basis of the data from CSD, we classified the overlaps of bipy complexes into six types. The types were defined by values of geometrical parameters, and the interactions of the same type have very similar overlap geometries. The most frequent are the structures with quite large overlap area including chelate rings and pyridine fragments. The overlap is often influenced by ligands coordinated at the third and fourth coordinating positions or by molecules (ions) from the environment in the crystal structure. The interaction energies of all types of overlap were calculated on model systems using the DFT (TPSS-D3) method. The strongest calculated interaction has an energy of −31.66 kcal/mol and large area of overlap. By decreasing the overlap area, the strength of interactions decreases. The weakest calculated interaction has an energy of −7.26 kcal/mol and the small overlap area of pyridine fragments. These results presenting the geometries and energies of stacking interactions can be very important for various molecular systems.

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“…For a related structure, see: Wang et al (2008). For the synthetic procedure, see: Kannappan et al (2005); Zhao et al (2008).…”

Section: Related Literaturementioning

confidence: 99%

“…1, the mononuclear title complex is centrosymmetric. The copper atom adopts a square planar coordination geometry provided by two trans-arranged phenolate-O and two imine-N atoms from two ligands (Wang et al, 2008). The dihedral angle formed by the pyridine and benzene rings of the same ligand is 74.61 5 (Table 1) stabilizes the molecular conformation.…”

Section: S1 Commentmentioning

confidence: 99%

Bis{2-methoxy-6-[(3-pyridyl)methyliminomethyl]phenolato}copper(II)

2009

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In the mononuclear title complex, [Cu(C14H13N2O2)2], the CuII atom lies on an inversion centre and adopts a square-planar coordination geometry. The dihedral angle formed by the pyridine and benzene rings is 74.61 (5)°. Intramolecular C—H⋯O hydrogen bonds are present. The crystal structure is stabilized by weak aromatic π–π stacking interactions involving neighbouring pyridine rings [centroid–centroid distance = 3.853 (2) Å].

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Assembly molecular architectures based on structural variation of metalloligand [Cu(PySal)2] (PySal=3-pyridylmethylsalicylideneimino)

Cited by 27 publications

References 44 publications

Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations

Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations

Stacking Interactions between Square-Planar Metal Complexes with 2,2′-Bipyridine Ligands. Analysis of Crystal Structures and Quantum Chemical Calculations

Bis{2-methoxy-6-[(3-pyridyl)methyliminomethyl]phenolato}copper(II)

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