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dc.contributorWichita State University. Department of Chemistryen_US
dc.contributor.authorVillegas, John M.en_US
dc.contributor.authorStoyanov, Stanislav R.en_US
dc.contributor.authorHuang, Weien_US
dc.contributor.authorLockyear, Loranelle L.en_US
dc.contributor.authorReibenspies, Joseph H.en_US
dc.contributor.authorRillema, D. Paulen_US
dc.identifier.citationInorganic chemistry. 2004 Oct 4; 43(20): 6383-96.en_US
dc.descriptionClick on the DOI link below to access the article (may not be free).en_US
dc.description.abstractThe 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.publisherAmerican Chemical Societyen_US
dc.relation.ispartofseriesInorganic chemistryen_US
dc.relation.ispartofseriesInorg Chemen_US
dc.subjectResearch Support, Non-U.S. Gov'ten_US
dc.subjectResearch Support, U.S. Gov't, Non-P.H.S.en_US
dc.subject.meshComputer Simulationen_US
dc.subject.meshCrystallography, X-Rayen_US
dc.subject.meshHeterocyclic Compounds/chemical synthesisen_US
dc.subject.meshModels, Molecularen_US
dc.subject.meshMolecular Conformationen_US
dc.subject.meshOrganometallic Compounds/chemical synthesisen_US
dc.subject.meshOrganophosphorus Compounds/chemical synthesisen_US
dc.subject.meshHeterocyclic Compounds/chemistryen_US
dc.subject.meshOrganometallic Compounds/chemistryen_US
dc.subject.meshOrganophosphorus Compounds/chemistryen_US
dc.titleSynthesis, characterization, and photochemical and computational investigations of Ru(II) heterocyclic complexes containing 2,6-dimethylphenylisocyanide (CNx) liganden_US
dc.coverage.spacialUnited Statesen_US
dc.description.versionpeer revieweden_US
dc.rights.holderCopyright © 2004 American Chemical Societyen_US

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