Non-covalent interactions in the synthesis of coordination compounds: Recent advances

Mahmudov, Kamran T.; Kopylovich, Maximilian N.; Silva, M. Fátima C. Guedes da; Pombeiro, Armando J. L.

doi:10.1016/j.ccr.2016.09.002

Cited by 288 publications

(170 citation statements)

References 93 publications

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“…Supramolecular structures are of great interest due to their structural characteristics, such as manifold coordination modes, intriguing architecture, and porosity, and also due to their physicochemical characteristics and potential applications as functional materials [3,4]. The successful creation of higher-dimensional supramolecular architectures can be accomplished by employing coordination bonds, hydrogen bonds, aromatic π-π stacking interactions, etc.…”

Section: Discussionmentioning

confidence: 99%

Crystal structure of (OC-6-13)-diaqua-bis(3,5-di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine-κ¹ N)-bis(dicyanamido-κ¹ N)zinc(II) tetrahydrate, ZnC₂₈H₃₂N₁₈O₆

Wang

Zhu

et al. 2017

Zeitschrift Für Kristallographie - New Crystal Structures

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ZnC 28 H 32 N 18 O 6 , monoclinic, P2 1 /c (no. 14), a = 10.472(2) Å, CCDC no.: 1584948The crystal structure is shown in the figure. Hydrogen atoms are omitted for clarity. Tables 1 and 2 contain details on crystal structure and measurement conditions and a list of the atoms including atomic coordinates and displacement parameters. Source of materialA methanolic solution (10 mL) of 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole (3-pytz) (1.0 mmol) was added slowly to an aqueous solution (10 mL) of Zn(NO 3 ) 2 ·6H 2 O (0.5 mmol) and Na[N(CN) 2 ] (1.0 mmol) with stirring. The mixture was stirred at room temperature and the resultant solution was filtered. After the filtrate was allowed to stand for several days, colorless crystals of the title compound were obtained. Experimental detailsHydrogen atoms were placed in their geometrically idealized positions and constrained to ride on their parent atoms.

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Section: Discussionmentioning

confidence: 99%

Crystal structure of (OC-6-13)-diaqua-bis(3,5-di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine-κ¹ N)-bis(dicyanamido-κ¹ N)zinc(II) tetrahydrate, ZnC₂₈H₃₂N₁₈O₆

Wang

Zhu

et al. 2017

Zeitschrift Für Kristallographie - New Crystal Structures

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“…Compared to covalent interactions, noncovalent interactions are in general weak and exhibit much lower energy . Nevertheless, the importance of noncovalent interactions was demonstrated by the increasing number of studies in the fields of supramolecular architecture, synthesis, molecular recognition, catalysis and materials science . Among the various noncovalent interactions, chalcogen bonding has found application in several areas such as synthesis, catalysis and crystal engineering .…”

Section: Introductionmentioning

confidence: 99%

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes

Aissa

Hassen

Arfaoui

2018

Int J of Quantum Chemistry

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Chalcogen bonding is a noncovalent interaction, highly similar to halogen and hydrogen bonding, occurring between a chalcogen atom and a nucleophilic region. Two density functional theory (DFT) approaches B3LY‐D3 and B97‐D3 were performed on a series of complexes formed between CX2 (X = S, Se, Te) and diazine (pyridazine, pyrimidine and pyrazine). Chalcogen atoms prefer interacting with the lone pair of a nitrogen atom rather than with the π‐cloud of an aromatic ring. CTe2 and CSe2 form a stronger chalcogen bond than CS2. The electrostatic potential of CX2 (X = S, Se and Te) reveals the presence of two equivalent σ‐holes, one on each chalcogen atom. These CX2 molecules interact with diazine giving rise to supramolecular interactions. Wiberg bond index and second‐order perturbation theory analysis in NBO were performed to better understand the nature of the chalcogen bond interaction.

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“…Homogeneous catalysis is important in the chemical industry and in mitigation of the energy crisis . It is used in the production of various chemical products such as pharmaceuticals, agrochemicals, and functional materials .…”

Section: Introductionmentioning

confidence: 99%

Benchmark study of popular density functionals for calculating binding energies of three‐center two‐electron bonds

Cui

Ding

et al. 2018

J Comput Chem

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Density functional theory (DFT) can be used to study the three‐center two‐electron (3c2e) bonding mode, which is universal in catalysts containing alkaline‐earth (Ae) and boron‐group (Bg) elements. However, because of the delocalization pattern of the 3c2e bond, the wavefunction cannot be accurately described by DFT methods. The calculated energies of Ae and Bg catalysts therefore fluctuate greatly when different functionals are used, largely because of inconsistent DFT‐calculated binding energies of 3c2e bonds. Nevertheless, with the development of supercomputers and theoretical calculation software, the DFT method is becoming increasingly popular for studying Ae and Bg catalysts. In this study, we compared the performances of 21 functionals with the high‐level composite G3B3 method in calculations for the binding energies of 3c2e bonds. Several frequently used post‐Hartree–Fock methods were also tested. The calculation results indicate that the M06‐2X, MN12‐L, and MN15 functionals give consistent and reliable binding energies for common 3c2e bonds. © 2018 Wiley Periodicals, Inc.

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Non-covalent interactions in the synthesis of coordination compounds: Recent advances

Cited by 288 publications

References 93 publications

Crystal structure of (OC-6-13)-diaqua-bis(3,5-di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine-κ¹ N)-bis(dicyanamido-κ¹ N)zinc(II) tetrahydrate, ZnC₂₈H₃₂N₁₈O₆

Crystal structure of (OC-6-13)-diaqua-bis(3,5-di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine-κ¹ N)-bis(dicyanamido-κ¹ N)zinc(II) tetrahydrate, ZnC₂₈H₃₂N₁₈O₆

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes

Benchmark study of popular density functionals for calculating binding energies of three‐center two‐electron bonds

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Non-covalent interactions in the synthesis of coordination compounds: Recent advances

Cited by 288 publications

References 93 publications

Crystal structure of (OC-6-13)-diaqua-bis(3,5-di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine-κ1 N)-bis(dicyanamido-κ1 N)zinc(II) tetrahydrate, ZnC28H32N18O6

Crystal structure of (OC-6-13)-diaqua-bis(3,5-di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine-κ1 N)-bis(dicyanamido-κ1 N)zinc(II) tetrahydrate, ZnC28H32N18O6

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX2 (X = S, Se, Te) and diazine from monomer to supramolecular complexes

Benchmark study of popular density functionals for calculating binding energies of three‐center two‐electron bonds

Contact Info

Product

Resources

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Crystal structure of (OC-6-13)-diaqua-bis(3,5-di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine-κ¹ N)-bis(dicyanamido-κ¹ N)zinc(II) tetrahydrate, ZnC₂₈H₃₂N₁₈O₆

Crystal structure of (OC-6-13)-diaqua-bis(3,5-di(pyridin-3-yl)-4H-1,2,4-triazol-4-amine-κ¹ N)-bis(dicyanamido-κ¹ N)zinc(II) tetrahydrate, ZnC₂₈H₃₂N₁₈O₆

Theoretical Density Functional Theory insights into the nature of chalcogen bonding between CX₂ (X = S, Se, Te) and diazine from monomer to supramolecular complexes