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Ridgway, B.M.; Foi, A.; Corrêa, R.S.; Bikiel, D.E.; Ellena, J.; Doctorovich, F.; Di Salvo, F. "Conformational and structural diversity of iridium dimethyl sulfoxide complexes" (2017) Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 73(6)
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Abstract:

Transition metal complexes containing dimethyl sulfoxide (DMSO) are important precursors in catalysis and metallodrugs. Understanding the solid-state supramolecular structure is crucial for predicting the properties and biological activity of the material. Several crystalline phases of DMSO-coordinated iridium anions with different cations, potassium (1a) and n-butylammonium (1b), were obtained and their structures determined by X-ray crystallography. Compound (1a) is present in two solvatomorphic forms: α and β; the β form contains disordered solvent water. In addition, the structures exhibit different rotamers of the trans-[IrCl4(DMSO)2]- anion with the trans-DMSO ligands being oriented in anti and gauche conformations. In consideration of these various conformers, the effects of the crystallized solvent and intermolecular interactions on the conformational preferences of the anion are discussed. In addition, density functional theory calculations were used to investigate the energies of the anions in the different conformations. It was found that hydrogen bonds between water and the DMSO complex stabilize the gauche conformation which is the least stable form of the trans-DMSO complex. Consequently, by controlling the number of hydrogen-bond donors and acceptors and the amount of water, it may be possible to obtain different solvatomorphs of clinically significant metallodrugs.Iridium(III) dimethyl sulfoxide complexes, analogues to clinically significant metallodrugs, exhibiting different rotamers in their solid-state structures are investigated. The effect of the amount of the crystallized water and the hydrogen-bonded network in their supramolecular structures on the conformational preferences is studied. © International Union of Crystallography, 2017.

Registro:

Documento: Artículo
Título:Conformational and structural diversity of iridium dimethyl sulfoxide complexes
Autor:Ridgway, B.M.; Foi, A.; Corrêa, R.S.; Bikiel, D.E.; Ellena, J.; Doctorovich, F.; Di Salvo, F.
Filiación:Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE-CONICET, Universidad de Buenos Aires, Intendente Güiraldes 2160, Buenos Aires, C1428EGA, Argentina
Departamento de Química, ICEB, Universidade Federal de Ouro Preto, Ouro Preto, MG, CEP 35400-000, Brazil
Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, São Carlos, São Paulo, 13560-970, Brazil
Palabras clave:crystal engineering; metallodrug; rotamer; solvent polymorphism; Bioactivity; Biological materials; Complex networks; Complexation; Conformations; Crystal engineering; Crystallography; Density functional theory; Dimethyl sulfoxide; Hydrogen bonds; Ions; Iridium; Metal complexes; Metals; Negative ions; Organic solvents; Solvents; Supramolecular chemistry; Transition metal compounds; Transition metals; Conformational preferences; Dimethyl sulfoxide (DMSO); Hydrogen bonded network; Intermolecular interactions; metallodrug; Rotamers; Solid-state structures; Supramolecular structure; Hydrogen bond donors; Structural diversity; X ray crystallography
Año:2017
Volumen:73
Número:6
DOI: http://dx.doi.org/10.1107/S2052520617011490
Título revista:Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Título revista abreviado:Acta Crystallogr. Sect. B Struct. Sci. Crys. Eng. Mater.
ISSN:20525192
CODEN:ACSBD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_20525192_v73_n6_p_Ridgway

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Citas:

---------- APA ----------
Ridgway, B.M., Foi, A., Corrêa, R.S., Bikiel, D.E., Ellena, J., Doctorovich, F. & Di Salvo, F. (2017) . Conformational and structural diversity of iridium dimethyl sulfoxide complexes. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 73(6).
http://dx.doi.org/10.1107/S2052520617011490
---------- CHICAGO ----------
Ridgway, B.M., Foi, A., Corrêa, R.S., Bikiel, D.E., Ellena, J., Doctorovich, F., et al. "Conformational and structural diversity of iridium dimethyl sulfoxide complexes" . Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 73, no. 6 (2017).
http://dx.doi.org/10.1107/S2052520617011490
---------- MLA ----------
Ridgway, B.M., Foi, A., Corrêa, R.S., Bikiel, D.E., Ellena, J., Doctorovich, F., et al. "Conformational and structural diversity of iridium dimethyl sulfoxide complexes" . Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 73, no. 6, 2017.
http://dx.doi.org/10.1107/S2052520617011490
---------- VANCOUVER ----------
Ridgway, B.M., Foi, A., Corrêa, R.S., Bikiel, D.E., Ellena, J., Doctorovich, F., et al. Conformational and structural diversity of iridium dimethyl sulfoxide complexes. Acta Crystallogr. Sect. B Struct. Sci. Crys. Eng. Mater. 2017;73(6).
http://dx.doi.org/10.1107/S2052520617011490