Luminescence properties of octahedrally and tetrahedrally coordinated Mo6+ in the solid solutions: Judd–Ofelt investigation

Krishnan, Rajagopalan; Swart, H.C.

doi:10.1016/j.jpcs.2020.109519

Cited by 10 publications

(5 citation statements)

References 68 publications

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“…Solid solutions of inorganic compounds are long known as metal alloys, and many of the minerals are solid solutions. Furthermore, it has been demonstrated that such phases enable fine-tuning of material structure and properties. , Properties and rules of the formation of solid solutions in organic compound systems, however, are notably less explored . Nevertheless, in the past decades, the number of publications on molecular solid solutions has increased significantly.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

Saršu̅ns,

Kons,

Rekis

et al. 2023

Crystal Growth & Design

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We present an experimental and computational study of the formation of solid solutions in binary systems of substituted nitrobenzoic acids. Different isomers with a methyl group, hydroxyl group, and chlorine substituents are studied. We show that the solid solution formation likelihood evaluated based on the observed solubility limit is notably affected by both the exchanged functional groups and the location of the substituents in the molecular structure. This demonstrates that the component solubility limit strongly depends on the intermolecular interactions present in the crystal structure and is altered by the molecule replacement. Solid solutions form in all of the studied crystalline phases. Component solubility limits from ∼5% up to 50% were observed. The obtained results indicated that the calculated intermolecular interaction energy change by the functional group replacement does not allow rationalization of the experimentally observed solubilities, considering neither the molecules adjacent to the replace group nor all the molecules within a 15 Å radius. The relative energy of the experimental structures and isostructural phases obtained from the computationally generated structure landscapes calculated at the level providing accurate energy ranking was found to be mostly consistent with the experimentally observed component solubilities.

show abstract

Section: Introductionmentioning

confidence: 99%

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

Saršu̅ns,

Kons,

Rekis

et al. 2023

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

“…Solid solutions (or mixed crystals) are phases consisting of at least two components located at random equivalent sites in the lattice and the composition of such phase can be varied continuously over a certain range 1 . Solid solutions of inorganic compounds are long known, as metal alloys and many of the minerals are solid solutions, and it has been demonstrated that such phases enable fine tuning of material structure and properties 2,3 . Properties and laws of formation of solid solutions formed by organic compounds, however, are notably less explored 4 .…”

Section: Introductionmentioning

confidence: 99%

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

Saršu̅ns

Kons

Rekis

et al. 2023

Preprint

View full text Add to dashboard Cite

We present an experimental and computational study of solid solution formation in binary systems formed by substituted nitrobenzoic acids by considering different isomers and methyl group, hydroxyl group and chlorine as the substituents. We show that the solid solution formation likelihood evaluated based on the observed solubility limit is notably affected both by the exchanged functional groups and the location of the substituents in the molecular structure. This demonstrate that the extent up to which a structure can accommodate the other molecule strongly depends on the intermolecular interactions present in the crystal structure and altered by the molecule replacement. Solid solutions form in all the tested crystal structures, and replacement ability was characterized by solubility from below 5% up to 50%. The obtained results indicated that the calculated intermolecular interaction energy change by the functional group replacement does not allow to rationalize the experimentally observed solubilities neither considering the molecules adjacent to the replace group nor all the molecules within 15 Å radius. The relative energy of the experimental structures and isostructural phases obtained from the computationally generated structure landscapes calculated at the level providing accurate energy ranking was found to be mostly consistent with the experimentally observed solubilities.

show abstract

“…Furthermore, it has been demonstrated that such phases enable fine-tuning of material structure and properties. 2,3 Properties and rules of the formation of solid solutions in organic compound systems, however, are notably less explored. 4 Nevertheless, in the past decades the number publications on molecular solid solutions have increased significantly.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

Saršu̅ns

Kons

Rekis

et al. 2023

Preprint

View full text Add to dashboard Cite

We present an experimental and computational study of solid solution formation in binary systems of substituted nitrobenzoic acids. Different isomers with methyl group, hydroxyl group, and chlorine substituents are studied. We show that the solid solution formation likelihood evaluated based on the observed solubility limit is notably affected by both - the exchanged functional groups and the location of the substituents in the molecular structure. This demonstrates that the component solubility limit strongly depends on the intermolecular interactions present in the crystal structure and altered by the molecule replacement. Solid solutions form in all of the studied crystalline phases. Component solubility limits from around 5% up to 50% were observed. The obtained results indicated that the calculated intermolecular interaction energy change by the functional group replacement does not allow to rationalize the experimentally observed solubilities neither considering the molecules adjacent to the replace group nor all the molecules within a 15 Å radius. The relative energy of the experimental structures and isostructural phases obtained from the computationally generated structure landscapes calculated at the level providing accurate energy ranking was found to be mostly consistent with the experimentally observed component solubilities.

show abstract

Luminescence properties of octahedrally and tetrahedrally coordinated Mo6+ in the solid solutions: Judd–Ofelt investigation

Cited by 10 publications

References 68 publications

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

Experimental and Computational Study of Solid Solutions Formed between Substituted Nitrobenzoic Acids

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