Unraveling ultrafast dynamics in photoexcited aniline

Gareth M Roberts, Craig A Williams, Jamie D Young, Susanne Ullrich, Martin J Paterson, Vasilios G Stavros

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

A combination of ultrafast time-resolved velocity map imaging (TR-VMI) methods and complete active space self-consistent field (CASSCF) ab initio calculations are implemented to investigate the electronic excited-state dynamics in aniline (aminobenzene), with a perspective for modeling (1)ps* mediated dynamics along the amino moiety in the purine derived DNA bases. This synergy between experiment and theory has enabled a comprehensive picture of the photochemical pathways/conical intersections (CIs), which govern the dynamics in aniline, to be established over a wide range of excitation wavelengths. TR-VMI studies following excitation to the lowest-lying (1)pp* state (1(1)pp*) with a broadband femtosecond laser pulse, centered at wavelengths longer than 250 nm (4.97 eV), do not generate any measurable signature for (1)ps* driven N-H bond fission on the amino group. Between wavelengths of 250 and >240 nm (
Original languageEnglish
Pages (from-to)12578-89
Number of pages12
JournalJournal of the American Chemical Society
Volume134
Issue number30
DOIs
Publication statusPublished - 2012

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    Roberts, G. M., Williams, C. A., Young, J. D., Ullrich, S., Paterson, M. J., & Stavros, V. G. (2012). Unraveling ultrafast dynamics in photoexcited aniline. Journal of the American Chemical Society, 134(30), 12578-89. https://doi.org/10.1021/ja3029729