Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies

Mirzaei, Masoud; Eshtiagh‐Hosseini, Hossein; Abadeh, M. Mohammadi; Chahkandi, Mohammad; Frontera, Antonio; Hassanpoor, Azam

doi:10.1039/c2ce26658j

Cited by 25 publications

(17 citation statements)

References 51 publications

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“…The bidentate N,N 0 -donor ligands 2-pyridylmethylamine (amp) and 8-aminoquinoline (amq) have been coordinated to a variety of metal centres including, but not restricted to, Pt(II), Cu(II), Zn(II), Fe(II), Ru(II), Sn(II), Cd(II), Hg(II), Cr(III) and Co(III) [1][2][3][4][5][6][7][8][9][10][11][12][13][14]. Various metal to ligand ratios have been used in the synthesis of these compounds i.e.…”

Section: Introductionmentioning

confidence: 99%

Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

Akerman

Venter

Hunter

et al. 2015

Journal of Molecular Structure

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Section: Introductionmentioning

confidence: 99%

Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

Akerman

Venter

Hunter

et al. 2015

Journal of Molecular Structure

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“…Negatively computed of network stabilization energy (nfe) ( E nfe = E network – nE monomer ), indicates that these interactions could form the network favorably (see Table ). This strategy has been successfully applied in further works by some of us , , . However, the related fragments ( 1 ‐ frag1 , 1 ‐ frag2 , and 1 ‐ frag3 , see Figure ) and 1 ‐ net are optimized and in the following the respective interactions and their probable interplaying effect are studied ( via the mentioned procedure; see computational details).…”

Section: Resultsmentioning

confidence: 99%

“…It can be pointed out the essential importance of understanding and controlling of nature, strength, and directionalities of the inter‐molecular interactions for solid‐state supermolecules designing. Furthermore, halogen bonding is used in the organization of radical cationic salts, fabrication of molecular conductors, and creation of liquid crystal constructs , …”

Section: Introductionmentioning

confidence: 99%

Evaluation of Non‐covalent Binding Energies and Optoelectronic Properties of New CuBr₂(C₆H₇N)₂ Complex: DFT Approaches

Chahkandi

Aliabad

2016

Zeitschrift anorg allge chemie

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For the first time, the structural and optoelectronic properties of a new complex formulated as CuBr 2 (C 6 H 7 N) 2 (1) [trans-dibromidobis(3-methylpyridine-κN) copper(II)] were studied by density functional theory (DFT) calculations. They are performed using B3LYP through the Gaussian 09 program and also with full potential linearized augmented plane wave (FP-LAPW) methods within the Generalized Gradient Approximation (GGA) and Hartree-Fock (HF) theory by the Wien2k package. The neutral monomeric complex participates in a variety of non-covalent interactions, including hydrogen bonding and π stacking to create a 2D coordinate plane. The binding energy value of the non-covalent interactions responsible for the crystalline network formation of 1 were calculated using the method of dispersion corrected density functional theory (DFT-D). In this method, the independent smallest fragment (monomer) and subsequently the related network, including seven monomers bearing all non-covalent interactions were optimized. The results demonstrate that hydrogen bonds, especially non-conventional C-H···Br interactions, * Dr. M. Chahkandi work and electronic structure, spectroscopy, chemical, and physical properties such as optical and EO of a new synthesized Cu II complex, copper(II) [CuBr 2 (C 6 H 7 N) 2 ] (1). [28a] The ab initio theoretical method is a good candidate to investigate the electronic structure of the supramolecular compounds, their stabilization energy, vibrational frequencies, and

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“…cyclization (Saeed et al, 2013(Saeed et al, , 2016. As soft Lewis bases, they readily form complexes with soft Lewis acids, such as copper, gold and mercury ions (Mirzaei et al, 2013), where they serve as S-donor ligands.…”

Section: Introductionmentioning

confidence: 99%

Copper(I) iodide ribbons coordinated with thiourea derivatives

2018

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Two products of the reactions of CuI with 1-benzoyl-3-(4-bromophenyl)thiourea and with 1-benzoyl-3-(2-iodophenyl)thiourea have been obtained and characterized, namely poly[[[1-benzoyl-3-(4-bromophenyl)thiourea-κS]-μ3-iodido-copper(I)] acetone hemisolvate], {[CuI(C14H11BrN2OS)]·0.5C3H6O} n , and poly[μ4-iodido-μ3-iodido-[N-(benzo[d]thiazol-2-yl)benzamide-κN]dicopper(I)], [Cu2I2(C14H10N2OS)] n . Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organizations; however, both compounds are polymeric and possess close Cu...Cu contacts. The first product contains a (CuI) n double chain supported by the thiourea derivative coordinated via the S atom. In the second case, the ligand undergoes dehalogenation and cyclization to form N-(benzo[d]thiazol-2-yl)benzamide that serves as the N-donor ligand which is connected to both sides of a (CuI) n quadruple chain. In both hybrid inorganic chains, I atoms bridge three or four Cu atoms. The coordination centres adopt more or less distorted tetrahedral geometries. The structures of the (CuI) n kernels of the ribbons are similar to fragments of the layers in high-pressure phase V copper(I) iodide. Only weak S...O, C—H...O, C—H...I and π–π interactions hold the ribbons together, allowing the formation of crystals.

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Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies

Cited by 25 publications

References 51 publications

Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

Evaluation of Non‐covalent Binding Energies and Optoelectronic Properties of New CuBr₂(C₆H₇N)₂ Complex: DFT Approaches

Copper(I) iodide ribbons coordinated with thiourea derivatives

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Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies

Cited by 25 publications

References 51 publications

Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

Palladium(II) complexes of 2-pyridylmethylamine and 8-aminoquinoline: A crystallographic and DFT study

Evaluation of Non‐covalent Binding Energies and Optoelectronic Properties of New CuBr2(C6H7N)2 Complex: DFT Approaches

Copper(I) iodide ribbons coordinated with thiourea derivatives

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Evaluation of Non‐covalent Binding Energies and Optoelectronic Properties of New CuBr₂(C₆H₇N)₂ Complex: DFT Approaches