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6 results for “Ultrafast spectroscopy”
Ultrafast Infrared Transient Absorption Spectroscopy of Gas-Phase Ni(CO)4 Photodissociation at 261 nm
<p>This is the data repository for the following publication:</p> <p>Neil C. Cole-Filipiak, Jan Tross, Paul Schrader, Laura M. McCaslin, and Krupa Ramasesha, "Ultrafast infrared transient absorption spectroscopy of gas-phase Ni(CO)4 photodissociation at 261 nm," J. Chem. Phys. 156, 144306 (2022), https://doi.org/10.1063/5.0080844.</p> <p><strong>Abstract:</strong></p> <p>We employ ultrafast mid-infrared transient absorption spectroscopy to probe the rapid loss of carbonyl ligands from gas-phase nickel tetracarbonyl following ultraviolet photoexcitation at 261 nm. Here, nickel tetracarbonyl undergoes prompt dissociation to produce nickel tricarbonyl in a singlet excited state; this electronically excited tricarbonyl loses another CO group over tens of picoseconds. Our results also suggest the presence of a parallel, concerted dissociation mechanism to produce nickel dicarbonyl in a triplet excited state, which likely dissociates to nickel monocarbonyl. Mechanisms for the formation of these photoproducts in multiple electronic excited states are theoretically predicted with one-dimensional cuts through the potential energy surfaces and computation of spin–orbit coupling constants using equation of motion coupled cluster methods (EOM-CC) and coupled cluster theory with single and double excitations (CCSD). Bond dissociation energies are calculated with CCSD, and anharmonic frequencies of ground and excited state species are computed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT).</p> <p> </p> <p><strong>Experimental Data:</strong></p> <p>All data are saved as a .csv file. The first column contains frequencies (in cm<sup>-1</sup>) while the first row indexes each time delay (in ps). High-resolution transient spectra at select time delays are similarly structured. Each transient .csv file is labeled according to molecule, pump wavelength, file contents, pump laser power, pressure, and a date (<em>e.g.</em> NT261_trans_1mW_1.5torr_17Feb2021.csv).</p> <p> </p> <p><strong>Computational Data:</strong></p> <p>This data repository consists of 7 directories, which contain the data used in the main paper. Computational data published in the supplementary material may be requested from the corresponding authors.</p> <p>Anharmonic frequencies and DFT energies can be obtained in the directory "VPT2", where the files are labelled nicoX_*_anharm.out, where X=3,2,1 (the compound) and * corresponds to the electronic state for which the calculation was performed.</p> <p>EOM-CC calculations of the spin-orbit coupling constants at the geometries reported are found within the "SOCC" directory using the naming convention nicoX_[]_so_*.out, where X=3,2, []=an indication of the geometry, and * corresponds to the electronic state for which the calculation was performed.</p> <p>Calculations of the minimum energy crossing points (MECPs) can be found in the directory "MECP" using the naming convention nicoX_min*.out, where X=4,3,2,1, and * corresponds to the two electronic states for which the MECP is calculated (e.g. s0s1).</p> <p>The following 4 directories contain all the EOM-CC output files needed to reproduce the curves from Figure 2: 4to3, 3to2, 4to2, and 2to1, corresponding to panels a, b, c, and d, respectively. The naming conventions for the files within these directories are X_yz.out, where X=the name of the directory, y=the value of the reaction coordiante, and z=s (singlet) or t (triplet).</p>
Data for the article "Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy"
<p>Data for the article "Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy" (<a href="https://aip.scitation.org/doi/10.1063/5.0022369">Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy: Applied Physics Reviews: Vol 7, No 4 (scitation.org)</a> and <a href="https://arxiv.org/abs/2012.06900">[2012.06900] Ultrafast spin-currents and charge conversion at 3d-5d interfaces probed by time-domain terahertz spectroscopy (arxiv.org)</a> )</p>
Data for "Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy"
<p>Underlying data for figures 1-3 and supplementary figures S1-S7 for the paper entitled 'Direct Observation of Ultrafast Exciton Localization in an Organic Semiconductor with Soft X-ray Transient Absorption Spectroscopy'.</p>
Data for "Ultrafast Spin-Charge Conversion at SnBi2Te4/Co Topological Insulator Interfaces Probed by Terahertz Emission Spectroscopy"
<p>Data for "Ultrafast Spin-Charge Conversion at SnBi2Te4/Co Topological Insulator Interfaces Probed by Terahertz Emission Spectroscopy"</p> <p>(<a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202102061">https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202102061</a> and <a href="https://arxiv.org/pdf/2203.08756.pdf">https://arxiv.org/pdf/2203.08756.pdf</a>)</p> <p> </p> <p>E Rongione, S Fragkos, L Baringthon, J Hawecker, E Xenogiannopoulou, P Tsipas, C Song, M Mičica, J Mangeney, J Tignon, T Boulier, N Reyren, R Lebrun, J‐M George, P Le Fèvre, S Dhillon, A Dimoulas, H Jaffrès</p>
Determining the photostability of avobenzone in sunscreen formulation models using ultrafast spectroscopy
<p>Avobenzone is an ultraviolet (UV) filter that is often included in sunscreen formulations despite its lack of photostability. Its inclusion is necessary due to few existing alternatives for photoprotection in the UVA region (320 – 400 nm). To better understand and predict the photostability of avobenzone, ultrafast transient electronic absorption spectroscopy (TEAS) has been used to study the effects of solvent (including emollients), concentration and skin surface temperature on its excited-state relaxation mechanism, following photoexcitation with UVA radiation (~350 nm). Subtle differences between the excited-state lifetimes were found between the systems, but the TEAS spectral features were qualitatively the same for all solution and temperature combinations. Alongside TEAS measurements, UV filter/emollient blends containing avobenzone were irradiated using simulated solar light and their degradation tracked using steady-state UV-visible spectroscopy. Sun protection factor (SPF) and UVA protection factor (UVA-PF) assessments were also carried out on representative oil phases (higher concentration blends), which could be used to formulate oil-in-water sunscreens. It was found that there was an apparent concentration dependence on the long-term photoprotective efficacy of these mixtures, which could be linked to the ultrafast photodynamics by the presence of a ground-state bleach offset. This combination of techniques show potential for correlating long-term behaviours (minutes to hours) of avobenzone with its ultrafast photophysics (femtoseconds to nanoseconds), bridging the gap between fundamental photophysics/photochemistry and commercial sunscreen design.</p>
Structural Dynamics of an Excited Donor-Acceptor Complex from Ultrafast Polarized Infrared Spectroscopy, Molecular Dynamics Simulations, and Quantum Chemical Calculations
<p>The files contains all the data that are shown in the figures of the article:</p> <p>Rumble, C.; Vauthey, E. Structural Dynamics of an Excited Donor-Acceptor Complex from Ultrafast Polarized Infrared Spectroscopy, Molecular Dynamics Simulations, and Quantum Chemical Calculations. Phys. Chem. Chem. Phys. 21 (2019). 10.1039/C9CP00795D</p>
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