2009
DOI: 10.1021/jp9047192
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Nonlinear Absorption Properties and Excited State Dynamics of Ferrocene

Abstract: We report on the first observation of reverse saturable absorption by ferrocene (Fc) in toluene using nanosecond pulses at 532 nm. Pump and probe experiments in the visible spectral region show the existence of an excited triplet state with an intersystem crossing quantum yield S1 --> T1 of 0.085 and a molar extinction coefficient epsilon(Fc)(T) of 5650 L mol(-1) cm(-1) at 700 nm. The full understanding of the nonlinear optical behavior of Fc cannot be obtained, however, with a model that includes only the one… Show more

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Cited by 31 publications
(48 citation statements)
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“…6,10,12,15 Excited state number 2 at 2.24 eV seems to be responsible for the shoulder at 2.35 eV, which was suggested by Scott and Becker 16 and by Scuppa et al 12 to arise from a triplet excitation. The assignment of excited state 2 to the 2.35 eV shoulder, however, is in agreement with the disappearance of this peak and the color change of ferrocene from orange to yellow upon cooling.…”
Section: Journal Of Chemical Theory and Computationmentioning
confidence: 77%
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“…6,10,12,15 Excited state number 2 at 2.24 eV seems to be responsible for the shoulder at 2.35 eV, which was suggested by Scott and Becker 16 and by Scuppa et al 12 to arise from a triplet excitation. The assignment of excited state 2 to the 2.35 eV shoulder, however, is in agreement with the disappearance of this peak and the color change of ferrocene from orange to yellow upon cooling.…”
Section: Journal Of Chemical Theory and Computationmentioning
confidence: 77%
“…Several authors have cautioned, however, against using B3LYP for excited-state calculations of ferrocene. 6,10,12,15 Boulet et al, 6 Li et al, 10 and Scuppa et al 12 promoted gradient-corrected pure DFT functionals, and Fromager et al 15 promoted the rangeseparated CAM-B3LYP functional. In this investigation, TDDFT results with several functionals and different allelectron basis sets are analyzed.…”
Section: ■ Introductionmentioning
confidence: 99%
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“…[46] who carried out highly accurate geometry optimizations at the CCSD(T) level yielding close agreement with experiment and other available ab initio data [47][48][49][50]. We employed triple-ζ cc-pVTZ-DK basis sets for all elements [51,52] where scalar-relativistic effects were taken into account by means of the Douglas-Kroll-Hess second-order (DKH2) Hamiltonian.…”
Section: Computational Detailsmentioning
confidence: 99%
“…As an illustrative example we computed the lowlying singlet excitation spectrum of ferrocene for which experimental solution data [61,62] as well as ample theoretical ab initio gas-phase reference values [49,50,[63][64][65] are available.…”
Section: Ferrocenementioning
confidence: 99%