FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2076855770> ?p ?o ?g. }

• W2076855770 endingPage "777" @default.
• W2076855770 startingPage "767" @default.
• W2076855770 abstract "The adiabatic transition energies from the lowest triplet states of four Europium tris β-diketonate/phenantroline complexes have been determined in vacuo and in dicholomethane solution by the ΔSCF approach at the density functional theory level, using the PBE1PBE and the CAM-B3LYP hybrid functionals. The calculated adiabatic transition energies have been compared with the experimental 0-0 transitions of each complex determined from phosphorescence spectra of the corresponding Gd(3+) complexes and followed by direct comparison between simulated and experimental spectra line shapes. For compound 1, the Eu(TTA)3Phen system, triplet states other than the lowest one and conformational isomers other than the one present in the crystallographic structure have been considered. In the crystallographic structure, this compound presents three quasi-degenerate low energy triplet states, differing for the TTA ligand where the two unpaired electrons are localized and showing close adiabatic transition energies. For compound 1, the lowest triplet states of the four investigated conformational isomers show similar characteristics and close adiabatic transition energies. On the basis of these results, an investigation of compounds 2-4 (Eu(Br-TTA)3Phen, Eu(DTDK)3Phen, and Eu(MeT-TTA)3) has been performed by considering only the isomer present in the crystallographic structure and only the lowest triplet state of each compound. For compounds 1-3, the energies of the lowest triplet states calculated by both functionals in solution including zero-point energy corrections well reproduce the experimental trends as well as the values of the adiabatic transition energies: CAM-B3LYP, the best performing functional, provides energies of the lowest triplet state with deviations from experiments lower than 1200 cm(-1). Also, the calculated vibrationally resolved phosphorescence spectra and UV-vis absorptions well reproduce the main features of their experimental counterparts. Significant differences between calculated and experimental results are observed for compound 4, for which difficulties in the experimental determination of the triplet state energy were encountered: our results show that the negligible photoluminescence quantum yield of this compound is due to the fact that the energy of the most stable triplet state is significantly lower than that of the resonance level of the Europium ion, and thus the energy transfer process is prevented. These results confirm the reliability of the adopted computational approach in calculating the energy of the lowest triplet state energy of these systems, a key parameter in the design of new ligands for lanthanide complexes presenting large photoluminescence quantum yields." @default.
• W2076855770 created "2016-06-24" @default.
• W2076855770 creator A5021573612 @default.
• W2076855770 creator A5043428576 @default.
• W2076855770 creator A5046788210 @default.
• W2076855770 creator A5052577853 @default.
• W2076855770 creator A5076400018 @default.
• W2076855770 creator A5083221636 @default.
• W2076855770 date "2014-01-15" @default.
• W2076855770 modified "2023-10-03" @default.
• W2076855770 title "Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes" @default.
• W2076855770 cites W1512068625 @default.
• W2076855770 cites W1965317478 @default.
• W2076855770 cites W1967793719 @default.
• W2076855770 cites W1972895056 @default.
• W2076855770 cites W1977243476 @default.
• W2076855770 cites W1980197072 @default.
• W2076855770 cites W1992887844 @default.
• W2076855770 cites W1993238504 @default.
• W2076855770 cites W1997151511 @default.
• W2076855770 cites W2003437600 @default.
• W2076855770 cites W2008423326 @default.
• W2076855770 cites W2012492137 @default.
• W2076855770 cites W2013391961 @default.
• W2076855770 cites W2021502908 @default.
• W2076855770 cites W2022254572 @default.
• W2076855770 cites W2024425698 @default.
• W2076855770 cites W2029423384 @default.
• W2076855770 cites W2034347875 @default.
• W2076855770 cites W2035998662 @default.
• W2076855770 cites W2039559098 @default.
• W2076855770 cites W2058574018 @default.
• W2076855770 cites W2058848030 @default.
• W2076855770 cites W2062852634 @default.
• W2076855770 cites W2063663126 @default.
• W2076855770 cites W2065294064 @default.
• W2076855770 cites W2068228867 @default.
• W2076855770 cites W2069197437 @default.
• W2076855770 cites W2071598051 @default.
• W2076855770 cites W2073854819 @default.
• W2076855770 cites W2076049070 @default.
• W2076855770 cites W2080664855 @default.
• W2076855770 cites W2090502695 @default.
• W2076855770 cites W2100042879 @default.
• W2076855770 cites W2102343752 @default.
• W2076855770 cites W2128492646 @default.
• W2076855770 cites W2129919603 @default.
• W2076855770 cites W2143402290 @default.
• W2076855770 cites W2148540234 @default.
• W2076855770 cites W2151859760 @default.
• W2076855770 cites W2321334816 @default.
• W2076855770 cites W7867315 @default.
• W2076855770 doi "https://doi.org/10.1021/ct400865b" @default.
• W2076855770 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26580051" @default.
• W2076855770 hasPublicationYear "2014" @default.
• W2076855770 type Work @default.
• W2076855770 sameAs 2076855770 @default.
• W2076855770 citedByCount "19" @default.
• W2076855770 countsByYear W20768557702014 @default.
• W2076855770 countsByYear W20768557702015 @default.
• W2076855770 countsByYear W20768557702016 @default.
• W2076855770 countsByYear W20768557702017 @default.
• W2076855770 countsByYear W20768557702018 @default.
• W2076855770 countsByYear W20768557702019 @default.
• W2076855770 countsByYear W20768557702020 @default.
• W2076855770 countsByYear W20768557702021 @default.
• W2076855770 countsByYear W20768557702023 @default.
• W2076855770 crossrefType "journal-article" @default.
• W2076855770 hasAuthorship W2076855770A5021573612 @default.
• W2076855770 hasAuthorship W2076855770A5043428576 @default.
• W2076855770 hasAuthorship W2076855770A5046788210 @default.
• W2076855770 hasAuthorship W2076855770A5052577853 @default.
• W2076855770 hasAuthorship W2076855770A5076400018 @default.
• W2076855770 hasAuthorship W2076855770A5083221636 @default.
• W2076855770 hasConcept C109663097 @default.
• W2076855770 hasConcept C121332964 @default.
• W2076855770 hasConcept C145148216 @default.
• W2076855770 hasConcept C147597530 @default.
• W2076855770 hasConcept C147789679 @default.
• W2076855770 hasConcept C152365726 @default.
• W2076855770 hasConcept C161790260 @default.
• W2076855770 hasConcept C178790620 @default.
• W2076855770 hasConcept C181817918 @default.
• W2076855770 hasConcept C185592680 @default.
• W2076855770 hasConcept C32909587 @default.
• W2076855770 hasConcept C502696234 @default.
• W2076855770 hasConcept C55493867 @default.
• W2076855770 hasConcept C62520636 @default.
• W2076855770 hasConcept C76766466 @default.
• W2076855770 hasConcept C8010536 @default.
• W2076855770 hasConcept C89031862 @default.
• W2076855770 hasConcept C91881484 @default.
• W2076855770 hasConcept C97355855 @default.
• W2076855770 hasConceptScore W2076855770C109663097 @default.
• W2076855770 hasConceptScore W2076855770C121332964 @default.
• W2076855770 hasConceptScore W2076855770C145148216 @default.
• W2076855770 hasConceptScore W2076855770C147597530 @default.
• W2076855770 hasConceptScore W2076855770C147789679 @default.

• next