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Title:Reactive Pathways In The Chlorobenzene-ammonia Dimer Cation Radical: New Insights From Experiment And Theory
Author(s):Nyambo, Silver
Contributor(s):Reid, Scott; Muzangwa, Lloyd; Kalume, Aimable; Uhler, Brandon
Abstract:Previously, we have studied non-covalent interactions in mono-halogenated benzene clusters using mass selected resonant 2-photon ionization methods. We have extended our studies by investigating the interaction between these mono-halobenzenes with a prototypical N atom donor (\chem{NH_3}). Thus, we have obtained electronic spectra of PhX$^{…}$(\chem{NH_3})n ( X=F, Cl, Br and n=1,2….) complexes in the region of the PhX monomer \chem{S_0}-\chem{S_1} ($\pi$$\pi$*) transition. Here we are mainly focusing on PhCl$^{…}$\chem{NH_3} dimer. We found that upon ionization of the dimer, three reactive pathways of the [PhCl$^{…}$\chem{NH_3}]$^{+.}$ have been evidenced. The primary pathway is the Cl atom elimination, previously evidenced. The second and third pathways, HCl elimination and H atom elimination are identified for the first time in the R2PI studies of the dimer. Electronic spectra obtained for the three pathways shows that they originate from a common precursor. The reactive pathways in this system were extensively characterized computationally. We used DFT and post-Hartree Fock electronic structure calculations, Frank-Condon analysis to support our experimental findings. The results were consistent with previous direct ab initio molecular dynamics calculations, we found two nearly iso-energetic Wheland intermediates which lie significantly lower in energy than the initially formed dimer cation radical [PhCl$^{…}$\chem{NH_3}]$^{+.}$.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Nyambo, S.; Reid, S.; Muzangwa, L.; Kalume, A.; Uhler, B. REACTIVE PATHWAYS IN THE CHLOROBENZENE-AMMONIA DIMER CATION RADICAL: NEW INSIGHTS FROM EXPERIMENT AND THEORY. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RB06
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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