FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2003689577> ?p ?o ?g. }

• W2003689577 endingPage "5491" @default.
• W2003689577 startingPage "5481" @default.
• W2003689577 abstract "Organometallic actinide bis(ketimide) complexes (C5Me5)2An[-N=C(Ph)(R)]2 (where R = Ph, Me, and CH2Ph) of thorium(IV) and uranium(IV) have recently been synthesized that exhibit chemical, structural, and spectroscopic (UV-Visible, resonance-enhanced Raman) evidence for unusual actinide-ligand bonding. [Da Re et al., J. Am. Chem. Soc., 2005, 127, 682; Jantunen et al., Organometallics, 2004, 23, 4682; Morris et al., Organometallics, 2004, 23, 5142.] Similar evidence has been observed for the group 4 analogue (C5H5)2Zr[-N=CPh2]2. [Da Re et al., J. Am. Chem. Soc., 2005, 127, 682.] These compounds have important implications for the development of new heavy-element systems that possess novel electronic and magnetic properties. Here, we have investigated M-ketimido bonding (M = Th, U, Zr), as well as the spectroscopic properties of the highly colored bis-ketimido complexes, using density functional theory (DFT). Photoelectron spectroscopy (PES) has been used to experimentally elucidate the ground-state electronic structure of the thorium and uranium systems. Careful examination of the ground-state electronic structure, as well as a detailed modeling of the photoelectron spectra, reveals similar bonding interactions between the thorium and uranium compounds. Using time-dependent DFT (TDDFT), we have assigned the bands in the previously reported UV-Visible spectra for (C5Me5)2Th[-N=CPh2]2, (C5Me5)2U[-N=CPh2]2, and (C5H5)2Zr[-N=CPh2]2. The low-energy transitions are attributed to ligand-localized N p --> C=N pi excitations. These excited states may be either localized on a single ketimido unit or may be of the ligand-ligand charge-transfer type. Higher-energy transitions are cyclopentadienyl pi --> CN pi or cyclopentadienyl pi --> phenyl pi in character. The lowest-energy excitation in the (C5Me5)2U[-N=Ph2]2 compound is attributed to f-f and metal-ligand charge-transfer transitions that are not available in the thorium and zirconium analogues. Geometry optimization and vibrational analysis of the lowest-energy triplet state of the zirconium and thorium compounds also aids in the assignment and understanding of the resonance-enhanced Raman data that has recently been reported. [Da Re et al., J. Am. Chem. Soc., 2005, 127, 682.]." @default.
• W2003689577 created "2016-06-24" @default.
• W2003689577 creator A5014321757 @default.
• W2003689577 creator A5031771161 @default.
• W2003689577 creator A5041941572 @default.
• W2003689577 creator A5048639368 @default.
• W2003689577 creator A5055551254 @default.
• W2003689577 creator A5079283515 @default.
• W2003689577 date "2005-05-28" @default.
• W2003689577 modified "2023-09-27" @default.
• W2003689577 title "Electronic Structure, Excited States, and Photoelectron Spectra of Uranium, Thorium, and Zirconium Bis(Ketimido) Complexes (C₅R₅)₂M[−NCPh₂]₂ (M = Th, U, Zr; R = H, CH₃)" @default.
• W2003689577 cites W1964160141 @default.
• W2003689577 cites W1965754930 @default.
• W2003689577 cites W1966182479 @default.
• W2003689577 cites W1973331244 @default.
• W2003689577 cites W1984178497 @default.
• W2003689577 cites W1987324882 @default.
• W2003689577 cites W1988658560 @default.
• W2003689577 cites W1989854295 @default.
• W2003689577 cites W1998731725 @default.
• W2003689577 cites W2007580576 @default.
• W2003689577 cites W2010763405 @default.
• W2003689577 cites W2011044004 @default.
• W2003689577 cites W2013817676 @default.
• W2003689577 cites W2018497655 @default.
• W2003689577 cites W2023271753 @default.
• W2003689577 cites W2025310805 @default.
• W2003689577 cites W2030376825 @default.
• W2003689577 cites W2035974195 @default.
• W2003689577 cites W2046236146 @default.
• W2003689577 cites W2046412723 @default.
• W2003689577 cites W2048340492 @default.
• W2003689577 cites W2054494321 @default.
• W2003689577 cites W2055061438 @default.
• W2003689577 cites W2063663126 @default.
• W2003689577 cites W2065118941 @default.
• W2003689577 cites W2068093798 @default.
• W2003689577 cites W2069197437 @default.
• W2003689577 cites W2069314563 @default.
• W2003689577 cites W2070101361 @default.
• W2003689577 cites W2070235865 @default.
• W2003689577 cites W2086288648 @default.
• W2003689577 cites W2086957099 @default.
• W2003689577 cites W2101537240 @default.
• W2003689577 cites W227923758 @default.
• W2003689577 cites W2949851067 @default.
• W2003689577 cites W2952816552 @default.
• W2003689577 doi "https://doi.org/10.1021/jp050339d" @default.
• W2003689577 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16839076" @default.
• W2003689577 hasPublicationYear "2005" @default.
• W2003689577 type Work @default.
• W2003689577 sameAs 2003689577 @default.
• W2003689577 citedByCount "39" @default.
• W2003689577 countsByYear W20036895772012 @default.
• W2003689577 countsByYear W20036895772013 @default.
• W2003689577 countsByYear W20036895772014 @default.
• W2003689577 countsByYear W20036895772015 @default.
• W2003689577 countsByYear W20036895772016 @default.
• W2003689577 countsByYear W20036895772017 @default.
• W2003689577 countsByYear W20036895772018 @default.
• W2003689577 countsByYear W20036895772022 @default.
• W2003689577 crossrefType "journal-article" @default.
• W2003689577 hasAuthorship W2003689577A5014321757 @default.
• W2003689577 hasAuthorship W2003689577A5031771161 @default.
• W2003689577 hasAuthorship W2003689577A5041941572 @default.
• W2003689577 hasAuthorship W2003689577A5048639368 @default.
• W2003689577 hasAuthorship W2003689577A5055551254 @default.
• W2003689577 hasAuthorship W2003689577A5079283515 @default.
• W2003689577 hasConcept C121332964 @default.
• W2003689577 hasConcept C135788738 @default.
• W2003689577 hasConcept C145148216 @default.
• W2003689577 hasConcept C147597530 @default.
• W2003689577 hasConcept C147789679 @default.
• W2003689577 hasConcept C152365726 @default.
• W2003689577 hasConcept C175708663 @default.
• W2003689577 hasConcept C178790620 @default.
• W2003689577 hasConcept C179104552 @default.
• W2003689577 hasConcept C181500209 @default.
• W2003689577 hasConcept C184779094 @default.
• W2003689577 hasConcept C185592680 @default.
• W2003689577 hasConcept C191897082 @default.
• W2003689577 hasConcept C192562407 @default.
• W2003689577 hasConcept C20853536 @default.
• W2003689577 hasConcept C27799899 @default.
• W2003689577 hasConcept C46141821 @default.
• W2003689577 hasConcept C527038400 @default.
• W2003689577 hasConcept C555451288 @default.
• W2003689577 hasConcept C8010536 @default.
• W2003689577 hasConcept C86025842 @default.
• W2003689577 hasConceptScore W2003689577C121332964 @default.
• W2003689577 hasConceptScore W2003689577C135788738 @default.
• W2003689577 hasConceptScore W2003689577C145148216 @default.
• W2003689577 hasConceptScore W2003689577C147597530 @default.
• W2003689577 hasConceptScore W2003689577C147789679 @default.
• W2003689577 hasConceptScore W2003689577C152365726 @default.
• W2003689577 hasConceptScore W2003689577C175708663 @default.
• W2003689577 hasConceptScore W2003689577C178790620 @default.
• W2003689577 hasConceptScore W2003689577C179104552 @default.

• next