Synthesis, characterization, and photochemical and computational investigations of Ru(II) heterocyclic complexes containing 2,6-dimethylphenylisocyanide (CNx) ligand

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dc.contributor Wichita State University. Department of Chemistry en_US
dc.contributor.author Villegas, John M. en_US
dc.contributor.author Stoyanov, Stanislav R. en_US
dc.contributor.author Huang, Wei en_US
dc.contributor.author Lockyear, Loranelle L. en_US
dc.contributor.author Reibenspies, Joseph H. en_US
dc.contributor.author Rillema, D. Paul en_US
dc.date.accessioned 2012-02-06T17:16:11Z
dc.date.available 2012-02-06T17:16:11Z
dc.date.issued 2004-10-04 en_US
dc.identifier 15446888 en_US
dc.identifier 0366543 en_US
dc.identifier.citation Inorganic chemistry. 2004 Oct 4; 43(20): 6383-96. en_US
dc.identifier.issn 0020-1669 en_US
dc.identifier.uri http://dx.doi.org/10.1021/ic049099r en_US
dc.identifier.uri http://hdl.handle.net/10057/4320
dc.description Click on the DOI link below to access the article (may not be free). en_US
dc.description.abstract The isocyanide ligand forms complexes with ruthenium(II) bis-bipyridine of the type [Ru(bpy)(2)(CNx)Cl](CF(3)SO(3)) (1), [Ru(bpy)(2)(CNx)(py)](PF(6))(2) (2), and [Ru(bpy)(2)(CNx)(2)](PF(6))(2) (3) (bpy = 2,2'-bipyridine, py = pyridine, and CNx = 2,6-dimethylphenylisocyanide). The redox potentials shift positively as the number of CNx ligands increases. The metal-to-ligand charge-transfer (MLCT) bands of the complexes are located at higher energy than 450 nm and blue shift in proportion to the number of CNx ligands. The complexes are not emissive at room temperature but exhibit intense structured emission bands at 77 K with emission lifetimes as high as 25 micros. Geometry optimization of the complexes in the singlet ground and lowest-lying triplet states performed using density functional theory (DFT) provides information about the orbital heritage and correlates with X-ray and electrochemical results. The lowest-lying triplet-state energies correlate well with the 77 K emission energies for the three complexes. Singlet excited states calculated in ethanol using time-dependent density functional theory (TDDFT) and the conductor-like polarizable continuum model (CPCM) provide information that correlates favorably with the experimental absorption spectra in ethanol. en_US
dc.format.extent 6383-96 en_US
dc.language.iso eng en_US
dc.publisher American Chemical Society en_US
dc.relation.ispartofseries Inorganic chemistry en_US
dc.relation.ispartofseries Inorg Chem en_US
dc.source NLM en_US
dc.subject Research Support, Non-U.S. Gov't en_US
dc.subject Research Support, U.S. Gov't, Non-P.H.S. en_US
dc.subject.mesh Computer Simulation en_US
dc.subject.mesh Crystallography, X-Ray en_US
dc.subject.mesh Cyanides/chemistry en_US
dc.subject.mesh Heterocyclic Compounds/chemical synthesis en_US
dc.subject.mesh Isocyanates/chemistry en_US
dc.subject.mesh Ligands en_US
dc.subject.mesh Models, Molecular en_US
dc.subject.mesh Molecular Conformation en_US
dc.subject.mesh Organometallic Compounds/chemical synthesis en_US
dc.subject.mesh Organophosphorus Compounds/chemical synthesis en_US
dc.subject.mesh Photochemistry en_US
dc.subject.mesh Ruthenium/chemistry en_US
dc.subject.mesh Heterocyclic Compounds/chemistry en_US
dc.subject.mesh Organometallic Compounds/chemistry en_US
dc.subject.mesh Organophosphorus Compounds/chemistry en_US
dc.title Synthesis, characterization, and photochemical and computational investigations of Ru(II) heterocyclic complexes containing 2,6-dimethylphenylisocyanide (CNx) ligand en_US
dc.type Article en_US
dc.coverage.spacial United States en_US
dc.description.version peer reviewed en_US
dc.rights.holder Copyright © 2004 American Chemical Society en_US

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