Observation of the molecular response to light upon photoexcitation

Autor: Haiwang Yong, Nikola Zotev, Jennifer M. Ruddock, Brian Stankus, Mats Simmermacher, Andrés Moreno Carrascosa, Wenpeng Du, Nathan Goff, Yu Chang, Darren Bellshaw, Mengning Liang, Sergio Carbajo, Jason E. Koglin, Joseph S. Robinson, Sébastien Boutet, Michael P. Minitti, Adam Kirrander, Peter M. Weber

Publikováno v: Nature Communications, Vol 11, Iss 1, Pp 1-6 (2020)

Photoabsorption is a fundamental process that leads to changes in the electron density in matter. Here, the authors show a direct measurement of the distribution of electron density when a cyclohexadine molecule is excited by pulsed UV radiation and

Externí odkaz: https://doaj.org/article/c4ccce15c1d84196a4fccf5d1e9329b4

Ultrafast X-ray scattering offers a structural view of excited-state charge transfer

Autor: Adam Kirrander, Michael P. Minitti, Darren Bellshaw, Sergio Carbajo, Xuan Xu, Andrés Moreno Carrascosa, Wenpeng Du, Sébastien Boutet, Brian Stankus, Peter M. Weber, Nathan Goff, Nikola Zotev, Yu Chang, Jason E. Koglin, Mengning Liang, Haiwang Yong, Joseph Robinson, Jennifer M. Ruddock

Publikováno v: Yong, H, Xu, X, Ruddock, J M, Stankus, B, Carrascosa, A M, Zotev, N, Bellshaw, D, Du, W, Goff, N, Chang, Y, Boutet, S, Carbajo, S, Koglin, J E, Liang, M, Robinson, J S, Kirrander, A, Minitti, M P & Weber, P M 2021, ' Ultrafast X-ray scattering offers a structural view of excited-state charge transfer ', Proceedings of the National Academy of Sciences of the United States of America, vol. 118, no. 19, e2021714118 . https://doi.org/10.1073/pnas.2021714118
Proceedings of the National Academy of Sciences of the United States of America, vol 118, iss 19
Proc Natl Acad Sci U S A

Intramolecular charge transfer and the associated changes in molecular structure in N,N′-dimethylpiperazine are tracked using femtosecond gas-phase X-ray scattering. The molecules are optically excited to the 3p state at 200 nm. Following rapid rel

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c65d2dd45e917652a7e1a9002dca7615
https://hdl.handle.net/20.500.11820/38061cb0-8c47-47ca-9b2a-478b223edb13

A deep UV trigger for ground-state ring-opening dynamics of 1,3-cyclohexadiene

Autor: Sergio Carbajo, Adam Kirrander, Jennifer M. Ruddock, Yu Chang, Andrés Moreno Carrascosa, Darren Bellshaw, Jason E. Koglin, Peter M. Weber, Haiwang Yong, Asami Odate, Wenpeng Du, Brian Stankus, Mengning Liang, Michael P. Minitti, Joseph Robinson, Nathan Goff, Sébastien Boutet, Nikola Zotev

Publikováno v: Science Advances
Ruddock, J M, Yong, H, Stankus, B, Du, W, Goff, N, Chang, Y, Odate, A, Carrascosa, A M, Bellshaw, D, Zotev, N, Liang, M, Carbajo, S, Koglin, J, Robinson, J S, Boutet, S, Kirrander, A, Minitti, M P & Weber, P M 2019, ' A deep UV trigger for ground-state ring-opening dynamics of 1,3-cyclohexadiene ', Science Advances, vol. 5, no. 9 . https://doi.org/10.1126/sciadv.aax6625

Dynamics of a ground-state chemical reaction are revealed by ultrafast x-ray scattering.
We explore the photo-induced kinetics of 1,3-cyclohexadiene upon excitation at 200 nm to the 3p state by ultrafast time-resolved, gas-phase x-ray scattering

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef619d83dccd2f181dcde2c2a123ae03
https://doi.org/10.1126/sciadv.aax6625

Simplicity Beneath Complexity: Counting Molecular Electrons Reveals Transients and Kinetics of Photodissociation Reactions

Autor: Darren Bellshaw, Michael P. Minitti, Peter M. Weber, Sébastien Boutet, Mengning Liang, Nikola Zotev, Adam Kirrander, Brian Stankus, Haiwang Yong, Jennifer M. Ruddock, Sergio Carbajo, Thomas J. Lane, Wenpeng Du

Publikováno v: Ruddock, J M, Zotev, N, Stankus, B, Yong, H, Bellshaw, D, Boutet, S, Lane, T J, Liang, M, Carbajo, S, Du, W, Kirrander, A, Minitti, M P & Weber, P M 2019, ' Simplicity beneath Complexity: Counting Molecular Electrons Reveals Transients and Kinetics of Photodissociation Reactions ', Angewandte Chemie International Edition . https://doi.org/10.1002/anie.201902228

Time-resolved pump-probe gas phase X-ray scattering signals, extrapolated to zero momentum transfer, provide a measure of the number of electrons in a system, an effect that arises from the coherent addition of elastic scattering from the electrons.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0fe17cb697db07acfd8c3e77ba37315
https://pubmed.ncbi.nlm.nih.gov/30866169

Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS

Autor: Darren, Bellshaw, Russell S, Minns, Adam, Kirrander

Publikováno v: Physical chemistry chemical physics : PCCP. 21(26)

The choice of ab initio electronic structure method is an important factor in determining the fidelity of nonadiabatic dynamics simulations. We present an in-depth comparison of two simulations of photodissociation in the CS2 molecule following excit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::382375b15e029920f14325ca7c6b9e60
https://pubmed.ncbi.nlm.nih.gov/30540304