Torsions of N-methylpyrrole and its cation

Wright, Timothy G.; Davies, Alexander R; Kemp, David J

Abstract

Torsional levels in N-methylpyrrole are investigated in the ground (S0) and first excited (S1) neutral states using two-dimensional laser-induced fluorescence (2D-LIF), and in the ground state cation (D0+) using zero-electron-kinetic-energy (ZEKE) spectroscopy. The ZEKE spectra confirm the largely Rydberg nature of the S1 state. The activity seen in both the 2D-LIF and ZEKE spectra are indicative of vibronic (including torsional) interactions and torsional potentials in the three electronic states are deduced, and are consistent with calculated geometries. The adiabatic ionization energy of N-methylpyrrole is derived as 64250 ± 5 cm−1.

Citation

Wright, T. G., Davies, A. R., & Kemp, D. J. (2021). Torsions of N-methylpyrrole and its cation. Chemical Physics Letters, 763, Article 138227. https://doi.org/10.1016/j.cplett.2020.138227

• Journal Article Type: Article
• Acceptance Date: Nov 25, 2020
• Online Publication Date: Dec 7, 2020
• Publication Date: Jan 16, 2021
• Deposit Date: Nov 26, 2020
• Publicly Available Date: Dec 8, 2021
• Journal: Chemical Physics Letters
• Print ISSN: 0009-2614
• Electronic ISSN: 0009-2614
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 763
• Article Number: 138227
• DOI: https://doi.org/10.1016/j.cplett.2020.138227
• Keywords: Physical and Theoretical Chemistry; General Physics and Astronomy
• Public URL: https://nottingham-repository.worktribe.com/output/5071622
• Publisher URL: https://www.sciencedirect.com/science/article/abs/pii/S0009261420311295