Influence of pseudo-polymorphism on the structure and thermal behavior of the new barium β-diketonate complexes [Ba(adtfa)2(18-crown-6)] and [Ba(adtfa)2(18-crown-6)](CDCl3)2

Pochekutova, T. S.; Fukin, Georgy K.; Баранов, Е. В.; Петров, Б. И.; Лазарев, Н. М.; Khamylov, V. K.

doi:10.1016/j.ica.2021.120734

Cited by 10 publications

(4 citation statements)

References 62 publications

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“…This experimentaltheoretical approach has proven itself in studying electron density topology from a low-resolution experimental data set. [52][53][54][55][56] Based on the resulting electron density distribution, we found all intermolecular pair interactions between the considered molecules in the asymmetric unit and its neighbors and then calculated the energy of these interactions according to EML correlation. 57 As expected, the total energy of all intermolecular interactions for one molecule (lattice energy) in a 1 : 8 solid solution at 240 K turned out to be the lowest (33 kcal mol −1 ) compared to crystals of both "pure" cobalt (34 kcal mol −1 ) and "pure" nickel (36 kcal mol −1 ) at 240 K (Table S4 †).…”

Section: Papermentioning

confidence: 99%

Valence tautomeric interconversion of bis-dioxolene cobalt complex with imino-pyridine functionalized by TEMPO moiety in solid solutions with isostructural nickel analogue: phase transitions and monocrystal destruction

Bubnov,

Zolotukhin,

Fukin

et al. 2024

Dalton Trans.

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Section: Papermentioning

confidence: 99%

Valence tautomeric interconversion of bis-dioxolene cobalt complex with imino-pyridine functionalized by TEMPO moiety in solid solutions with isostructural nickel analogue: phase transitions and monocrystal destruction

Bubnov,

Zolotukhin,

Fukin

et al. 2024

Dalton Trans.

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“…For a more detailed study of the structure of complexes 1 , 3 , 4 , and 6 , we used an experimental–theoretical approach to analyze the electron density topology, which is based on the asymmetric unit cell aspherical scattering factor (a crystal invariom; see the Supporting Information (SI)). This approach adequately reproduces the experimental electron density topology and the energy of the intermolecular interactions. , In addition, a high resolution X-ray diffraction study was carried out for complex 3 (see the SI). As can be seen in Table S7, the main topological characteristics of the electron density obtained experimentally and experimentally–theoretically are in excellent agreement with each other.…”

Section: Resultsmentioning

confidence: 86%

“…This approach adequately reproduces the experimental electron density topology and the energy of the intermolecular interactions. 32,33 In addition, a high resolution X-ray diffraction study was carried out for complex 3 (see the SI). As can be seen in Table S7, the main topological characteristics of the electron density obtained experimentally and experimentally−theoretically are in excellent agreement with each other.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Structural and Luminescent Features of Lanthanide Ate Complexes with Polychlorinated 2-Mercaptobenzothiazolate Ligands

Ilichev,

Rogozhin,

Belyakova

et al. 2023

Organometallics

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Partially and fully chlorinated 2-mercaptobenzothiazoles, namely 5,6-dichloro-1,3-benzothiazol-2(3H)-thione (Hmbt Cl2 ) and 4,5,6,7-tetrachloro-1,3-benzothiazol-2(3H)-thione (Hmbt Cl4 ), were utilized as sensitizers for lanthanide luminescence. Lanthanide ate complexes 1−6, having the general formula [Na(DME) 3 ] + [Ln(mbt Cln ) 4 ] − (1: Ln = Nd, n = 2; 2: Ln = Gd, n = 2; 3: Ln = Tb, n = 2; 4: Ln = Nd, n = 4; 5: Ln = Gd, n = 4; and 6: Ln = Tb, n = 4), were synthesized using a convenient one-pot route, which included the interaction of the respective thiones with lanthanide and sodium silylamides. X-ray studies of complexes 1, 3, 4, and 6 revealed the difference in the coordinating fashion of the ionic lanthanide complexes with the mbt Cl2 and mbt Cl4 ligands. Furthermore, the electron density topologies for complexes 1, 3, 4, and 6 were investigated. The triplet levels of the mbt Cl2 and mbt Cl4 ligands, which were obtained from the phosphorescence spectra of the Gd complexes 2 and 5, lie at 21 800 and 19 400 cm −1 respectively. In complexes 1, 3, and 4, mbt Cl2 and mbt Cl4 act as antenna ligands, sensitizing the visible f−f photoluminescence of Tb 3+ and the near-infrared photoluminescence of Nd 3+ . In the case of the Nd complex 4, the intensity of the metal-centered luminescence is enhanced because of the optimal triplet level energy of mbt Cl4 , the efficient shielding from C−H quenchers, and the low symmetry of the ion environment.

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“…Earlier we have shown on the examples of organometallic and coordination complexes , that an asymmetric unit-cell aspherical scattering factor (a crystal invariom) can be used to investigate the electron density topology. Here we use the crystal invariom to study the electron density topology in complex 5 .…”

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confidence: 99%

Lanthanide Coordination Polymers with Soft-Base Ditopic Bisthiazolate Ligands

Ilichev,

Rogozhin,

Rumyantcev

et al. 2023

Inorg. Chem.

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In order to prepare the first lanthanide coordination polymers (CPs) based on ditopic sulfide ligands, benzo [1,2d:4,5-d′]bisthiazole-2,6(3H,7H)-dithione (H 2 L) was used as a linker. The reactions of lanthanide silylamides Ln[N(SiMe 3 ) 2 ] 3 (Ln = Nd, Gd, Er, and Yb) with H 2 L result in the formation of soluble dimethyl sulfoxide (DMSO) ionic salts [Ln(DMSO) 8 ][L] 1.5 [Ln = Nd (1), Gd (2), Er (3), and Yb ( 4)]. Due to the lack of coordination of anionic ligands, compounds 1, 3, and 4 do not show sensitized metal-centered photoluminescence (PL), while Gd compound 2 shows weak phosphorescence at 77 K. It was found that the heating of 1 in a 1:9 DMSO/1,4-dioxane mixture leads to the formation of large crystals of 2D CP [Nd(DMSO) 3 L 1.5 •0.5diox] n (5), where deprotonated dithione H 2 L plays the role of a ditopic linker. This linker acts as an "antenna" in compound 5, providing an intense near-infrared (NIR) PL of Nd 3+ ion upon near-UV and blue-light excitation. The application of a synthetic protocol similar to that of compounds 2−4 led to the formation of amorphous compounds [Ln(DMSO) 3 L 1.5 •0.5diox] n [Ln = Gd (6), Er (7), and Yb (8)], whose PL properties significantly differ from those of the parental ionic salts. In the case of Yb polymer 8, the PL excitation spectra are shifted to the red region due to a low-energy ligand-to-metal charge-transfer state. The synthesized compounds 5−8 are the first examples of lanthanide CPs using soft-base ditopic linkers in their structures.

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Influence of pseudo-polymorphism on the structure and thermal behavior of the new barium β-diketonate complexes [Ba(adtfa)2(18-crown-6)] and [Ba(adtfa)2(18-crown-6)](CDCl3)2

Cited by 10 publications

References 62 publications

Valence tautomeric interconversion of bis-dioxolene cobalt complex with imino-pyridine functionalized by TEMPO moiety in solid solutions with isostructural nickel analogue: phase transitions and monocrystal destruction

Valence tautomeric interconversion of bis-dioxolene cobalt complex with imino-pyridine functionalized by TEMPO moiety in solid solutions with isostructural nickel analogue: phase transitions and monocrystal destruction

Structural and Luminescent Features of Lanthanide Ate Complexes with Polychlorinated 2-Mercaptobenzothiazolate Ligands

Lanthanide Coordination Polymers with Soft-Base Ditopic Bisthiazolate Ligands

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