<i>CLUSTERGEN</i>: a program for molecular cluster generation from crystallographic data

Kamiński, Radosław; Jarzembska, Katarzyna N.; Domagała, Sławomir

doi:10.1107/s0021889813002173

Cited by 30 publications

(40 citation statements)

References 25 publications

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“…XÀHd istances were set to neutron-normalized values [10] with the program CLUSTERGEN. [11] The divalent transition metals were assigned high spin electronic configurations.…”

Section: Methodsmentioning

confidence: 99%

“…[4e] We here present as tudy of the structure and properties of as eries of Ti 11 nanoclusters doped with at ransition-metal-halogen group. They are Ti 11 (MnCl)O 14 (OiPr) 17 (1), Ti 11 (MnBr)O 14 (OiPr) 17 (2), Ti 11 (MnI)O 14 (OiPr) 17 (3 17 (7).…”

Section: Introductionmentioning

confidence: 99%

“…They are Ti 11 (MnCl)O 14 (OiPr) 17 (1), Ti 11 (MnBr)O 14 (OiPr) 17 (2), Ti 11 (MnI)O 14 (OiPr) 17 (3 17 (7). The work is the first systematic study of al arge series of polyoxotitanate nanoparticles varying only by the natureo ft he dopant.F or clarity the complexesa re labeled below as TiMX with M = Mn, Fe, or Co and X = I, Br,o rC l. The parent complex Ti 12 O 16 (OiPr) 16 (8,l abeled as Ti 12 ), described previously, [5] is included for comparison.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti₁₁ Polyoxotitanate Nanoparticles?

Yang

Jarzembska

Trzop

et al. 2015

Chemistry A European J

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Homodisperse doped polyoxotitanate nanoclusters with formulae Ti11 (MX)O14 (OiPr)17 (M=Mn, Fe or Co; X=Cl, Br or I, OiPr=isopropoxide) display strongly dopant-dependent properties. Spectroscopic solution and reflectance measurements backed up by density of states and time-dependent DFT calculations based on the determined structures, show the prominent effect of FeX substitution by decreasing the HOMO-LUMO gap of the particles. The effect is attributed to the presence of an occupied Fe β orbital halfway up the bandgap, leading to long-wavelength absorption with electron transfer to the titanium atoms of the cluster. Whereas the light absorption varies significantly with variation of the transition metal dopant, its dependency on the nature of the halogen atom or the change in dipole moment across the series is minor.

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“…XÀHd istances were set to neutron-normalized values [10] with the program CLUSTERGEN. [11] The divalent transition metals were assigned high spin electronic configurations.…”

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti₁₁ Polyoxotitanate Nanoparticles?

Yang

Jarzembska

Trzop

et al. 2015

Chemistry A European J

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“…The VMOPRO module (part of the MOPRO package) was used for Fourier syntheses and bond critical point (BCP) evaluation. Neighbouring molecules, used for the bond path search, were built up using the CLUSTERGEN program (Kamiń ski et al, 2013). Visualization of bond paths and surfaces was accomplished with the MOPROVIEWER program (Guillot, 2012).…”

Section: Derived Propertiesmentioning

confidence: 99%

Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments

et al. 2013

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A comprehensive analysis of various properties derived from multiple high-resolution X-ray diffraction experiments is reported. A total of 13 charge-density-quality data sets of α-oxalic acid dihydrate (C2H2O4·2H2O) were subject to Hansen-Coppens-based modelling of electron density. The obtained parameters and properties were then statistically analysed yielding a clear picture of their variability across the different measurements. Additionally, a computational approach (CRYSTAL and PIXEL programs) was utilized to support and examine the experimental findings. The aim of the study was to show the real accuracy and interpretation limits of the charge-density-derived data. An investigation of raw intensities showed that most of the reflections (60-70%) fulfil the normality test and the lowest ratio is observed for weak reflections. It appeared that unit-cell parameters are determined to the order of 10(-3) Å (for cell edges) and 10(-2) ° (for angles), and compare well with the older studies of the same compound and with the new 100 K neutron diffraction data set. Fit discrepancy factors are determined within a 0.5% range, while the residual density extrema are about ±0.16 (3) e Å(-3). The geometry is very well reproducible between different data sets. Regarding the multipole model, the largest errors are present on the valence shell charge-transfer parameters. In addition, symmetry restrictions of multipolar parameters, with respect to local coordinate systems, are well preserved. Standard deviations for electron density are lowest at bond critical points, being especially small for the hydrogen-bonded contacts. The same is true for kinetic and potential energy densities. This is also the case for the electrostatic potential distribution, which is statistically most significant in the hydrogen-bonded regions. Standard deviations for the integrated atomic charges are equal to about 0.1 e. Dipole moments for the water molecule are comparable with the ones presented in various earlier studies. The electrostatic energies should be treated rather qualitatively. However, they are quite well correlated with the PIXEL results.

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“…The quantum-mechanics/molecular mechanics (QM/MM) calculations were performed using the ONIOM approach [27], so as to emulate the crystalline environment [28]. Molecular clusters were prepared with the CLUSTERGEN program [29], based on the experimental data, in which the C-H distances were fixed at the neutron-normalised values. The high-layer encompassed a single Cu 4 molecule, and was calculated at the ωB97XD level.…”

Section: Theoretical Computationsmentioning

confidence: 99%

On the Nature of Luminescence Thermochromism of Multinuclear Copper(I) Benzoate Complexes in the Crystalline State

et al. 2019

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A model luminescent [(PhCO2)4Cu4] (Cu4) complex in the crystalline state was investigated via combined crystallographic and spectroscopic techniques contributed substantially by theoretical modelling. The complex appeared to exhibit luminescence thermochromism, i.e., red phosphorescence at room temperature which changes to green when lowering the temperature to 90 K. The low-energy emissive state was assigned as a cluster-centred triplet, 3CC. The emission from this state predicted in TDDFT (~635 nm) matches the experimental red band observed at 660–715 nm. In contrast, the nature of the high-energy “green” band was less straightforward. The next reached cluster-centred triplet excited state occurred to be energetically close to the experimental value of ~545 nm. The two excited states also exhibit significant metal-to-ligand and ligand-to-metal charge transfer characteristics, especially for solid-state distorted geometries. In both cases the cluster core was expected to become notably contracted when compared to the ground state. Time-resolved photocrystallographic results supported the computationally predicted core contraction upon excitation. Additionally, the differences between the spectroscopic behaviour of the related tetra- and hexanuclear copper(I) complexes, Cu4 and Cu6 (i.e., [(PhCO2)6Cu6]) in the crystalline state were discussed and examined. It appeared that crystal packing may constitute an important factor as far as the lack of luminescence thermochromism in the latter case is concerned. Synopsis: Structure–property relationships characterising a model luminescent [(PhCO2)4Cu4] (Cu4) complex in the crystalline state were investigated via combined crystallographic and spectroscopic techniques contributed by theoretical modelling, and compared with the properties of the related [(PhCO2)6Cu6] (Cu6) complex.

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CLUSTERGEN: a program for molecular cluster generation from crystallographic data

Cited by 30 publications

References 25 publications

How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti₁₁ Polyoxotitanate Nanoparticles?

How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti₁₁ Polyoxotitanate Nanoparticles?

Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments

On the Nature of Luminescence Thermochromism of Multinuclear Copper(I) Benzoate Complexes in the Crystalline State

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CLUSTERGEN: a program for molecular cluster generation from crystallographic data

Cited by 30 publications

References 25 publications

How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti11 Polyoxotitanate Nanoparticles?

How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti11 Polyoxotitanate Nanoparticles?

Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments

On the Nature of Luminescence Thermochromism of Multinuclear Copper(I) Benzoate Complexes in the Crystalline State

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Product

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How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti₁₁ Polyoxotitanate Nanoparticles?

How Does Substitutional Doping Affect Visible Light Absorption in a Series of Homodisperse Ti₁₁ Polyoxotitanate Nanoparticles?