FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2038867597> ?p ?o ?g. }

• W2038867597 endingPage "11197" @default.
• W2038867597 startingPage "11190" @default.
• W2038867597 abstract "The electronic structures and spectral properties of three Re(I) complexes [Re(CO)3XL] (X = Br, Cl; L = 1-(4-5'-phenyl-1,3,4-oxadiazolylbenzyl)-2-pyridinylbenzoimidazole (1), 1-(4-carbazolylbutyl)-2-pyridinylbenzoimidazole (2), and 2-(1-ethylbenzimidazol-2-yl)pyridine (3)) were investigated theoretically. The ground and the lowest lying triplet excited states were fully optimized at the B3LYP/LANL2DZ and CIS/LANL2DZ levels, respectively. TDDFT/PCM calculations have been employed to predict the absorption and emission spectra starting from the ground and excited state geometries, respectively. The lowest lying absorptions were calculated to be at 481, 493, and 486 nm for 1-3, respectively, and all have the transition configuration of HOMO-->LUMO. The lowest lying transitions can be assigned as metal/ligand-to-ligand charge transfer (MLCT/LLCT) character for 1, ligand-to-ligand charge transfer (LLCT) character for 2, and mixed MLCT/LLCT and intraligand pi-->pi* charge transfer (ILCT) character for 3. The emission of 1 at 551 nm has the MLCT/(3)LLCT character, 2 has the (3)MLCT/(3)LLCT character at 675 nm, and the 651 nm transition of 3 has the character of (3)MLCT/(3)LLCT/(3)ILCT. Ionization potentials (IP) and electron affinities (EA) calculations show that the comparable EA and smaller IP values and the relatively balanceable charges transfer ability of 2 with respect to 1 and 3 result in the higher efficiency of OLEDs. The calculated results show that the absorption and emission transition character and device's efficiency can be changed by altering the ancillary ligands." @default.
• W2038867597 created "2016-06-24" @default.
• W2038867597 creator A5020247252 @default.
• W2038867597 creator A5033199641 @default.
• W2038867597 creator A5057942393 @default.
• W2038867597 creator A5082373596 @default.
• W2038867597 date "2008-10-15" @default.
• W2038867597 modified "2023-09-23" @default.
• W2038867597 title "DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes" @default.
• W2038867597 cites W1963970860 @default.
• W2038867597 cites W1964560966 @default.
• W2038867597 cites W1965665569 @default.
• W2038867597 cites W1966182479 @default.
• W2038867597 cites W1968294046 @default.
• W2038867597 cites W1975628879 @default.
• W2038867597 cites W1979102452 @default.
• W2038867597 cites W1986426264 @default.
• W2038867597 cites W1987392436 @default.
• W2038867597 cites W1988712310 @default.
• W2038867597 cites W1988746354 @default.
• W2038867597 cites W1990312093 @default.
• W2038867597 cites W1994991809 @default.
• W2038867597 cites W1995042715 @default.
• W2038867597 cites W1995707653 @default.
• W2038867597 cites W1997596271 @default.
• W2038867597 cites W2001270915 @default.
• W2038867597 cites W2005391863 @default.
• W2038867597 cites W2005651359 @default.
• W2038867597 cites W2006522238 @default.
• W2038867597 cites W2006947798 @default.
• W2038867597 cites W2015630396 @default.
• W2038867597 cites W2019265638 @default.
• W2038867597 cites W2020544687 @default.
• W2038867597 cites W2021370029 @default.
• W2038867597 cites W2028638351 @default.
• W2038867597 cites W2031366708 @default.
• W2038867597 cites W2033267029 @default.
• W2038867597 cites W2037793122 @default.
• W2038867597 cites W2038083805 @default.
• W2038867597 cites W2044524518 @default.
• W2038867597 cites W2044961513 @default.
• W2038867597 cites W2052329392 @default.
• W2038867597 cites W2055664999 @default.
• W2038867597 cites W2058365077 @default.
• W2038867597 cites W2058398316 @default.
• W2038867597 cites W2060858284 @default.
• W2038867597 cites W2061376512 @default.
• W2038867597 cites W2061823491 @default.
• W2038867597 cites W2062859438 @default.
• W2038867597 cites W2066243395 @default.
• W2038867597 cites W2066687536 @default.
• W2038867597 cites W2068617439 @default.
• W2038867597 cites W2071003487 @default.
• W2038867597 cites W2071624278 @default.
• W2038867597 cites W2072515914 @default.
• W2038867597 cites W2075658300 @default.
• W2038867597 cites W2076335522 @default.
• W2038867597 cites W2077188122 @default.
• W2038867597 cites W2080083258 @default.
• W2038867597 cites W2085822586 @default.
• W2038867597 cites W2086458185 @default.
• W2038867597 cites W2092068740 @default.
• W2038867597 cites W2093444859 @default.
• W2038867597 cites W2111983968 @default.
• W2038867597 cites W2133810431 @default.
• W2038867597 cites W2164325425 @default.
• W2038867597 cites W2316268457 @default.
• W2038867597 cites W2335618720 @default.
• W2038867597 cites W3021518424 @default.
• W2038867597 cites W308063004 @default.
• W2038867597 cites W3142065307 @default.
• W2038867597 cites W4249293795 @default.
• W2038867597 doi "https://doi.org/10.1021/jp805758n" @default.
• W2038867597 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18855370" @default.
• W2038867597 hasPublicationYear "2008" @default.
• W2038867597 type Work @default.
• W2038867597 sameAs 2038867597 @default.
• W2038867597 citedByCount "73" @default.
• W2038867597 countsByYear W20388675972012 @default.
• W2038867597 countsByYear W20388675972013 @default.
• W2038867597 countsByYear W20388675972014 @default.
• W2038867597 countsByYear W20388675972015 @default.
• W2038867597 countsByYear W20388675972016 @default.
• W2038867597 countsByYear W20388675972017 @default.
• W2038867597 countsByYear W20388675972018 @default.
• W2038867597 countsByYear W20388675972019 @default.
• W2038867597 countsByYear W20388675972020 @default.
• W2038867597 countsByYear W20388675972022 @default.
• W2038867597 countsByYear W20388675972023 @default.
• W2038867597 crossrefType "journal-article" @default.
• W2038867597 hasAuthorship W2038867597A5020247252 @default.
• W2038867597 hasAuthorship W2038867597A5033199641 @default.
• W2038867597 hasAuthorship W2038867597A5057942393 @default.
• W2038867597 hasAuthorship W2038867597A5082373596 @default.
• W2038867597 hasConcept C121332964 @default.
• W2038867597 hasConcept C14158195 @default.
• W2038867597 hasConcept C145148216 @default.
• W2038867597 hasConcept C147192597 @default.

• next