Conformational and structural diversity of iridium dimethyl sulfoxide complexes

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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-coordina...

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Autor principal: Ridgway, B.M
Otros Autores: Foi, A., Corrêa, R.S, Bikiel, D.E, Ellena, J., Doctorovich, F., Di Salvo, F.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: International Union of Crystallography 2017
Acceso en línea:Registro en Scopus
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100 1 |a Ridgway, B.M. 
245 1 0 |a Conformational and structural diversity of iridium dimethyl sulfoxide complexes 
260 |b International Union of Crystallography  |c 2017 
270 1 0 |m Di Salvo, F.; Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE-CONICET, Universidad de Buenos Aires, Intendente Güiraldes 2160, Argentina; email: flor@qi.fcen.uba.ar 
506 |2 openaire  |e Política editorial 
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520 3 |a 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.  |l eng 
536 |a Detalles de la financiación: Conselho Nacional de Desenvolvimento Científico e Tecnológico 
536 |a Detalles de la financiación: Fundação de Amparo à Pesquisa do Estado de São Paulo 
536 |a Detalles de la financiación: Fundação de Amparo à Pesquisa do Estado de Minas Gerais 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, UBACYT 2014-2017 GC, PICT2012-1335, 20020130100642BA 
536 |a Detalles de la financiación: We wish to thank CONICET for a postdoctoral fellowship for BMR and a PhD scholarship for AF. FD, DEB and FDS are CONICET members. The award numbers were PICT2012-1335, UBACYT 2014-2017 GC, No. 20020130100642BA, CNPq, FAPESP and FAPEMIG for funding. 
593 |a Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE-CONICET, Universidad de Buenos Aires, Intendente Güiraldes 2160, Buenos Aires, C1428EGA, Argentina 
593 |a Departamento de Química, ICEB, Universidade Federal de Ouro Preto, Ouro Preto, MG, CEP 35400-000, Brazil 
593 |a Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, São Carlos, São Paulo, 13560-970, Brazil 
690 1 0 |a CRYSTAL ENGINEERING 
690 1 0 |a METALLODRUG 
690 1 0 |a ROTAMER 
690 1 0 |a SOLVENT POLYMORPHISM 
690 1 0 |a BIOACTIVITY 
690 1 0 |a BIOLOGICAL MATERIALS 
690 1 0 |a COMPLEX NETWORKS 
690 1 0 |a COMPLEXATION 
690 1 0 |a CONFORMATIONS 
690 1 0 |a CRYSTAL ENGINEERING 
690 1 0 |a CRYSTALLOGRAPHY 
690 1 0 |a DENSITY FUNCTIONAL THEORY 
690 1 0 |a DIMETHYL SULFOXIDE 
690 1 0 |a HYDROGEN BONDS 
690 1 0 |a IONS 
690 1 0 |a IRIDIUM 
690 1 0 |a METAL COMPLEXES 
690 1 0 |a METALS 
690 1 0 |a NEGATIVE IONS 
690 1 0 |a ORGANIC SOLVENTS 
690 1 0 |a SOLVENTS 
690 1 0 |a SUPRAMOLECULAR CHEMISTRY 
690 1 0 |a TRANSITION METAL COMPOUNDS 
690 1 0 |a TRANSITION METALS 
690 1 0 |a CONFORMATIONAL PREFERENCES 
690 1 0 |a DIMETHYL SULFOXIDE (DMSO) 
690 1 0 |a HYDROGEN BONDED NETWORK 
690 1 0 |a INTERMOLECULAR INTERACTIONS 
690 1 0 |a METALLODRUG 
690 1 0 |a ROTAMERS 
690 1 0 |a SOLID-STATE STRUCTURES 
690 1 0 |a SUPRAMOLECULAR STRUCTURE 
690 1 0 |a HYDROGEN BOND DONORS 
690 1 0 |a STRUCTURAL DIVERSITY 
690 1 0 |a X RAY CRYSTALLOGRAPHY 
700 1 |a Foi, A. 
700 1 |a Corrêa, R.S. 
700 1 |a Bikiel, D.E. 
700 1 |a Ellena, J. 
700 1 |a Doctorovich, F. 
700 1 |a Di Salvo, F. 
773 0 |d International Union of Crystallography, 2017  |g v. 73  |k n. 6  |p Acta Crystallogr. Sect. B Struct. Sci. Crys. Eng. Mater.  |x 20525192  |t Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 
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