Ultrafast Intersystem Crossing in Acetylacetone via Femtosecond X-ray Transient Absorption at the Carbon K-Edge

Bhattacherjee, Aditi; Pemmaraju, Chaitanya Das; Schnorr, Kirsten; Attar, Andrew R.; Leone, Stephen R.

doi:10.1021/jacs.7b07532

Ultrafast Intersystem Crossing in Acetylacetone via Femtosecond X-ray Transient Absorption at the Carbon K-Edge

Journal Article · Mon Oct 30 04:00:00 EDT 2017 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.7b07532· OSTI ID:1463399

Bhattacherjee, Aditi ^[1]; Pemmaraju, Chaitanya Das ^[2]; Schnorr, Kirsten ^[3]; Attar, Andrew R. ^[4]; ^[3]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Bristol, Bristol (United Kingdom)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); MIT Lincoln Lab., Lexington, MA (United States)

Here, molecular triplet states constitute a crucial gateway in the photochemical reactions of organic molecules by serving as a reservoir for the excess electronic energy. Here, we report the remarkable sensitivity of soft X-ray transient absorption spectroscopy for following the intricate electronic structure changes accompanying the non-adiabatic transition of an excited molecule from the singlet to the triplet manifold. Core-level X-ray spectroscopy at the carbon-1s K-edge (284 eV) is applied to identify the role of the triplet state (T₁, ³ππ*) in the ultraviolet-induced photochemistry of pentane-2,4-dione (acetylacetone, AcAc). The excited-state dynamics initiated at 266 nm (¹ππ*, S₂) is investigated with element- and site-specificity using broadband soft X-ray pulses produced by high harmonic generation, in combination with time-dependent density functional theory calculations of the X-ray spectra for the excited electronic singlet and triplet states. The evolution of the core-to-valence resonances at the carbon K-edge establishes an ultrafast population of the T₁ state (³ππ*) in AcAc via intersystem crossing on a 1.5 ± 0.2 ps time scale.

View Accepted Manuscript (DOE)

Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-76SF00515; AC02-05CH11231

OSTI ID:: 1463399

Alternate ID(s):: OSTI ID: 1532275

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 46 Vol. 139; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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