scholarly journals Interpreting the different emissive properties of cyclic triimidazole-based CuI and AgI coordination polymers: a QTAIM and IQA study

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Alessandra Forni ◽  
Elena Cariati ◽  
Lucia Carlucci ◽  
Elena Lucenti ◽  
Daniele Marinotto ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Room Temperature ◽  
Source Function ◽  
Model Compounds ◽  
Exchange Correlation ◽  
Local Character ◽  
Ligand Charge Transfer ◽  
3D Network ◽  
Multiple Ligand ◽  
Metal Ligand

A QTAIM and IQA investigation on model compounds of two isostructural AgI and CuI coordination polymers (CPs) based on cyclic triimidazole (L), i.e. the [MIL] n 1D double-stranded stair chain and the [MClL] n 3D network (M = Cu, Ag), has allowed light to be shed on the different emissive behaviour associated with the two metal ions. According to a previously reported investigation [Malpicci et al. (2021). Inorg. Chem. Front. 8, 1312–1323], AgI CPs showed both fluorescence and multiple ligand-centred room-temperature phosphorescences, whereas CuI CPs displayed non-thermally equilibrated halogen and metal-to-ligand charge transfer and two ligand-centred phosphorescences, the latter observed only by their selective activation. Analysis of both local and integral QTAIM descriptors, including delocalization indices and source function, of the Ag—N and Cu—N bonds reveals a higher covalent and local character for the latter, explaining the greater metal–ligand electronic communication observed for the Cu compounds. Moreover, IQA investigation shows that the Cu—N bond is characterized by higher interaction energy, due to both higher electrostatic and exchange-correlation contributions. Analysis on the M—X (M = Ag, Cu; X = I, Cl) bonds, also present in these structures, highlights a much higher covalent and local character with respect to the M—N bonds.

Synthesis, Structure, and Visible Phosphorescence Emission of Novel CuI Coordination Polymers Based on 4,4′-Bis(3-pyridyl)-2,2′-bis(hydroxylmethyl) Biphenyl

2015 ◽  
Vol 68 (2) ◽  
pp. 307 ◽  
Author(s):  
Guo-Xia Jin ◽  
Jian-Ping Ma ◽  
Chuan-Zhi Sun ◽  
Yu-Bin Dong
Keyword(s):  
Coordination Polymers ◽  
Density Functional ◽  
Room Temperature ◽  
Emission Spectra ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Ligand Charge Transfer ◽  
Yellow Orange ◽  
The Difference ◽  
1D Chains

Four new CuI coordination polymers, [(CuCl)L]n (1), {[(CuCl)2L2]·(H2O)}n (2), [(CuBr)L]n (3), and {[(CuBr)2L2]·(H2O)}n (4), were obtained from a new ligand 4,4′-bis(3-pyridyl)-2,2′-bis(hydroxylmethyl) biphenyl (L) and characterized by single-crystal X-ray diffraction. In 1 and 3, the rhombic [Cu2(μ-X)2] units are connected to each other by the bidentate linkers to form an infinite 1D double chain (X = Cl, Br). Such 1D chains are arranged into a 2D sheet through inter-chain π···π interactions. In 2 and 4, there are similar 1D double chains, but different inter-chain arrangement. Such 1D chains are connected into a 2D layer and further arranged in an ABAB fashion through O–H···X hydrogen bonds. The emission spectra and lifetimes in the microsecond range were measured at room temperature and at 77 K. Complexes 1 and 3 exhibit strong orange and yellow–orange emission in the solid state at room temperature, and were assigned to X-and M-to-ligand charge transfer excited states based on density functional theory calculations. The emission property of 2 and 4 was distinctly different from that of 1 and 3, probably due to the difference in coordination environments of the CuI centres as well as the dissimilar intermolecular arrangement.

Syntheses, Crystal Structures and Luminescence of Two Coordination Polymers Based on Isophthalic Acid and 2-(3-Pyridyl)benzimidazole Ligands

2011 ◽  
Vol 399-401 ◽  
pp. 896-899
Author(s):  
Ke Fen Yue ◽  
Shuang Zhao ◽  
Rui Li Zhao ◽  
Yao Yu Wang
Keyword(s):  
Coordination Polymers ◽  
Room Temperature ◽  
Luminescent Properties ◽  
Isophthalic Acid ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
3D Network

Two new coordination polymers, [Zn(PyHBIm)2(IPA)]•3H2O (1), [Cd(PyHBIm)(IPA)(H2O)2]•2H2O (2), were synthesized under hydrothermal conditions based on 2-(3-pyridyl)benzimidazole (3-PyHBIm) and isophthalic acid (IPA). The complexes were characterized by single crystal X-ray diffraction. They contain simple 1D chains and can be assembled into a 3D network through aromatic π–π stacking interactions and hydrogen bonding interactions. Their luminescent properties were studied in the solid state at room temperature.

scholarly journals Photoluminescent Coordination Polymers Based on Group 12 Metals and 1H-Indazole-6-Carboxylic Acid

Inorganics ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 20
Author(s):  
Antonio A. García-Valdivia ◽  
Estitxu Echenique-Errandonea ◽  
Gloria B. Ramírez-Rodríguez ◽  
José M. Delgado-López ◽  
Belén Fernández ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Coordination Polymers ◽  
Density Functional ◽  
Free Ligand ◽  
Emission Spectra ◽  
Point Of View ◽  
Theoretical Point ◽  
Fourier Transformed Infrared Spectroscopy ◽  
3D Network ◽  
The Stability

Two new coordination polymers (CPs) based on Zn(II) and Cd(II) and 1H-indazole-6-carboxylic acid (H2L) of general formulae [Zn(L)(H2O)]n (1) and [Cd2(HL)4]n (2) have been synthesized and fully characterized by elemental analyses, Fourier transformed infrared spectroscopy and single crystal X-ray diffraction. The results indicate that compound 1 possesses double chains in its structure whereas 2 exhibits a 3D network. The intermolecular interactions, including hydrogen bonds, C–H···π and π···π stacking interactions, stabilize both crystal structures. Photoluminescence (PL) properties have shown that compounds 1 and 2 present similar emission spectra compared to the free-ligand. The emission spectra are also studied from the theoretical point of view by means of time-dependent density-functional theory (TD-DFT) calculations to confirm that ligand-centred π-π* electronic transitions govern emission of compound 1 and 2. Finally, the PL properties are also studied in aqueous solution to explore the stability and emission capacity of the compounds.

Crystal Structures of and Polarized Absorption-Spectroscopy in Racemic and Resolved [Ru(bpy)3] (ClO4)2 and [Zn(bpy)3] (ClO4)2Bpy=2,2'-Bipyridine

1995 ◽  
Vol 48 (5) ◽  
pp. 929 ◽  
Author(s):  
E Krausz ◽  
H Riesen ◽  
AD Rae
Keyword(s):  
Room Temperature ◽  
Energy Difference ◽  
Temperature Structure ◽  
Asymmetric Unit ◽  
Threefold Axis ◽  
Crystal Forms ◽  
The Third ◽  
Racemic Form ◽  
Ligand Charge Transfer ◽  
Dominant Influence

[Zn( bpy )3] (ClO4)2 and [ Ru ( bpy )3] (ClO4)2 are isomorphous in both their racemic and resolved crystal forms. The resolved materials are monohydrates and have a C 2, Z = 8, structure with two independent formula units on general sites in the asymmetric unit. The cations have the same chirality. The inherent threefold axis of each cation lies approximately parallel to the c axis. The unrelated racemic form has a C2/c, Z = 4, structure which is a commensurate modulation of a P3c1, Z = 2, parent structure, typified by the room-temperature structure of [ Ru ( bpy )3] (PF6)2. A primary, secondary and tertiary axis of P3c1 become the c, b and a axes respectively of C2/c, retaining a third of the symmetry elements of P3c1. The crystals grow as multiply contacted twins. This structure bas just one spectroscopic site with the cation lying on a twofold axis that passes through the metal and one of the bidendate ligands and relates the other two ligands to each other. This feature is particularly useful in the study of the optical spectroscopy of the metal-to- ligand charge transfer excitations of [ Ru ( bpy )3]2+ and related systems. A comparison of structural and spectral data indicates that the positions of the anions have a dominant influence on the relative energies of the metal-to- ligand excitations. An energy difference between excitations involving the two (lower-energy) equivalent ligands and the third ligand of the order of 800 cm-1 is indicated in both singlet and triplet regions for the racemic perchlorate. The absorption spectra of [ Ru ( bpy )3]2+and [Os( bpy )3]2+ in a number of crystalline hosts are compared and discussed.

Room-Temperature Luminescence of a Variety of Compounds on 1% α-Cyclodextrin/NaCl Mixture

1989 ◽  
Vol 43 (5) ◽  
pp. 810-812 ◽  
Author(s):  
Marsha D. Richmond ◽  
Robert J. Hurtubise
Keyword(s):  
Solid Surface ◽  
Room Temperature ◽  
Lower Cost ◽  
Model Compounds ◽  
Figures Of Merit ◽  
Room Temperature Luminescence ◽  
Analytical Figures Of Merit

With the use of model compounds of widely different functionality, it was found that a 1% α-cyclodextrin/NaCl mixture could be used in place of an 80% α-cyclodextrin/NaCl mixture to obtain solid surface room-temperature fluorescence (RTF) and phosphorescence (RTP) data. Analytical figures of merit are reported for four compounds. The use of a smaller percentage of α-cyclodextrin results in lower cost; no loss of analytical integrity, compared with that for an 80% α-cyclodextrin/NaCl mixture; and easier handling of the α-cyclodextrin/NaCl mixtures.

Electronic Spectral Investigations upon the Photochemical Transformations of Some Substituted 1-(N,N-bisacyl)amino-4,5-diphenyl-l,2,3-triazoles

2001 ◽  
Vol 56 (6-7) ◽  
pp. 452-458
Author(s):  
Irina Petkova ◽  
Apostolos J. Maroulis ◽  
Constantina Hadjiantoniou-Maroulis ◽  
Peter Nikolov
Keyword(s):  
Steady State ◽  
Room Temperature ◽  
Uv Light ◽  
Uv Absorption ◽  
Luminescence Spectra ◽  
Model Compounds ◽  
Photochemical Transformations ◽  
Absorption And Luminescence Spectra ◽  
Photochemical Properties ◽  
Substituted 1

Abstract The objective of this report is to investigate the steady state and dynamic photophysical and photochemical properties of 1-(N,N-bisacyl)amino-4,5-diphenyl-1,2,3-triazoles in solvents of dif­ferent polarity at room temperature and in frozen matrix at 77 K. On the basis of the comparison of their UV absorption and luminescence spectra with those of 4,5-diphenyl-1,2,3-triazole and diben-zamide (model compounds), cleavage of the N-N bond in the title compounds after irradiation with polychrome UV light is proved.

Unusual metal-ligand charge transfer in ferrocene functionalized μ3-O iron carboxylates observed with Mössbauer spectroscopy

2016 ◽  
Vol 407 ◽  
pp. 87-91 ◽  
Author(s):  
Valeriu Mereacre ◽  
Martin Schlageter ◽  
Andreas Eichhöfer ◽  
Thomas Bauer ◽  
Juliusz A. Wolny ◽  
...  
Keyword(s):  
Mössbauer Spectroscopy ◽  
Charge Transfer ◽  
Mossbauer Spectroscopy ◽  
Mößbauer Spectroscopy ◽  
Ligand Charge Transfer ◽  
Metal Ligand
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