FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2746249669> ?p ?o ?g. }

• W2746249669 endingPage "24854" @default.
• W2746249669 startingPage "24840" @default.
• W2746249669 abstract "The occupied and unoccupied electronic structures of three high spin TM(acac)3 (TM = Cr, Mn, and Fe) complexes (I, II, and III, respectively) were studied by revisiting their literature vapour-phase He(i) and, when available, He(ii) photoemission (PE) spectra and by means of original near-edge X-ray absorption fine structure (NEXAFS) spectroscopic data recorded at the O K-edge (OK-edge) and TM L2,3-edges (TML2,3-edges). The assignments of the vapour-phase He(i)/He(ii) PE spectra were guided by the results of spin-unrestricted non-relativistic Slater transition state calculations, while the OK-edge and TML2,3-edge spectroscopic pieces of evidence were analysed by exploiting the results of spin-unrestricted scalar-relativistic time-dependent density functional theory (DFT) and DFT/ROCIS calculations, respectively. Although the actual symmetry (D3, in the absence of any Jahn-Teller distortion) of the title molecules allowed an extensive mixing between TM t2g-like and eg-like atomic orbitals, the use of the Nalewajski-Mrozek TM-O bond multiplicity index combined with a thorough analysis of the ground state (GS) outcomes allowed the assessment of the TM-O bond weakening associated with the progressive TM 3d-based eg-like orbital filling. The experimental information provided by OK-edge spectra was rather poor; nevertheless, the combined use of symmetry, orbitals and spectra allowed us (i) to rationalise minor differences characterizing spectral features along the series, (ii) to quantify the contribution provided by the ligand-to-metal-charge-transfer (LMCT) excitations to the different spectral features, and (iii) to recognize the t2g-/eg-like nature of the TM 3d-based orbitals involved in LMCT transitions. As far as the TML2,3-edge spectra and the DFT/ROCIS results were concerned, the lowest lying I,IIL3 spectral features included states having either the GS spin multiplicity (S(I) = 3/2, S(II) = 2) or, at higher excitation energies (EEs), states with ΔS = ±1. In contrast to that, only states with ΔS = 0, -1 significantly contributed to the IIIL3 spectral pattern. Along the whole series, the L3 higher EE side was systematically characterized by states involving TM2p → π4 MLCT excitations; as such, coupled-single excitations with ΔS = 0 were involved in I and II, while single MLCT TM2p → π4 transitions with ΔS = -1 were involved in III." @default.
• W2746249669 created "2017-08-31" @default.
• W2746249669 creator A5014648781 @default.
• W2746249669 creator A5023095719 @default.
• W2746249669 creator A5030893212 @default.
• W2746249669 creator A5032975347 @default.
• W2746249669 creator A5041300331 @default.
• W2746249669 creator A5050423774 @default.
• W2746249669 creator A5058865471 @default.
• W2746249669 date "2017-01-01" @default.
• W2746249669 modified "2023-09-25" @default.
• W2746249669 title "The electronic properties of three popular high spin complexes [TM(acac)₃, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study" @default.
• W2746249669 cites W1554486392 @default.
• W2746249669 cites W1650728208 @default.
• W2746249669 cites W1870475543 @default.
• W2746249669 cites W1909826434 @default.
• W2746249669 cites W1964921738 @default.
• W2746249669 cites W1965596683 @default.
• W2746249669 cites W1965863407 @default.
• W2746249669 cites W1971064510 @default.
• W2746249669 cites W1973242388 @default.
• W2746249669 cites W1973336827 @default.
• W2746249669 cites W1974297215 @default.
• W2746249669 cites W1976043803 @default.
• W2746249669 cites W1977846679 @default.
• W2746249669 cites W1980190258 @default.
• W2746249669 cites W1981119401 @default.
• W2746249669 cites W1983852130 @default.
• W2746249669 cites W1984701855 @default.
• W2746249669 cites W1987859727 @default.
• W2746249669 cites W1988091937 @default.
• W2746249669 cites W1988539614 @default.
• W2746249669 cites W1990823838 @default.
• W2746249669 cites W1992151627 @default.
• W2746249669 cites W1993576278 @default.
• W2746249669 cites W1993678726 @default.
• W2746249669 cites W1996575787 @default.
• W2746249669 cites W1996839819 @default.
• W2746249669 cites W2000309069 @default.
• W2746249669 cites W2001043806 @default.
• W2746249669 cites W2003409499 @default.
• W2746249669 cites W2007506543 @default.
• W2746249669 cites W2008423326 @default.
• W2746249669 cites W2009309191 @default.
• W2746249669 cites W2010651235 @default.
• W2746249669 cites W2011554026 @default.
• W2746249669 cites W2011637973 @default.
• W2746249669 cites W2014463861 @default.
• W2746249669 cites W2016324098 @default.
• W2746249669 cites W2017786850 @default.
• W2746249669 cites W2019357007 @default.
• W2746249669 cites W2019460963 @default.
• W2746249669 cites W2019752459 @default.
• W2746249669 cites W2021176812 @default.
• W2746249669 cites W2021625936 @default.
• W2746249669 cites W2030340666 @default.
• W2746249669 cites W2030535260 @default.
• W2746249669 cites W2030687437 @default.
• W2746249669 cites W2034979775 @default.
• W2746249669 cites W2036314995 @default.
• W2746249669 cites W2039869820 @default.
• W2746249669 cites W2040445705 @default.
• W2746249669 cites W2041102233 @default.
• W2746249669 cites W2041281682 @default.
• W2746249669 cites W2043415592 @default.
• W2746249669 cites W2044338109 @default.
• W2746249669 cites W2045869209 @default.
• W2746249669 cites W2046266934 @default.
• W2746249669 cites W2048393999 @default.
• W2746249669 cites W2050275916 @default.
• W2746249669 cites W2051708176 @default.
• W2746249669 cites W2055230539 @default.
• W2746249669 cites W2061138647 @default.
• W2746249669 cites W2062191484 @default.
• W2746249669 cites W2063662539 @default.
• W2746249669 cites W2066757313 @default.
• W2746249669 cites W2067217174 @default.
• W2746249669 cites W2068093798 @default.
• W2746249669 cites W2069478064 @default.
• W2746249669 cites W2071955309 @default.
• W2746249669 cites W2072714349 @default.
• W2746249669 cites W2081722500 @default.
• W2746249669 cites W2082184294 @default.
• W2746249669 cites W2082719796 @default.
• W2746249669 cites W2086957099 @default.
• W2746249669 cites W2087578058 @default.
• W2746249669 cites W2088177744 @default.
• W2746249669 cites W2091849925 @default.
• W2746249669 cites W2095374362 @default.
• W2746249669 cites W2095578631 @default.
• W2746249669 cites W2103778724 @default.
• W2746249669 cites W2104211116 @default.
• W2746249669 cites W2108446403 @default.
• W2746249669 cites W2113084681 @default.
• W2746249669 cites W2116373706 @default.
• W2746249669 cites W2119547517 @default.
• W2746249669 cites W2123255441 @default.
• W2746249669 cites W2124435248 @default.

• next