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Leicht D, Habig D, Schwaab G, et al. Complexation of allyl radicals and hydrochloric acid in helium nanodroplets. J Phys Chem A. 2015;119(6):1007-12doi: 10.1021/jp511708s.
Leicht, D., Habig, D., Schwaab, G., & Havenith, M. (2015). Complexation of allyl radicals and hydrochloric acid in helium nanodroplets. The journal of physical chemistry. A, 119(6), 1007-12. https://doi.org/10.1021/jp511708s
Leicht, Daniel, et al. "Complexation of allyl radicals and hydrochloric acid in helium nanodroplets." The journal of physical chemistry. A vol. 119,6 (2015): 1007-12. doi: https://doi.org/10.1021/jp511708s
Leicht D, Habig D, Schwaab G, Havenith M. Complexation of allyl radicals and hydrochloric acid in helium nanodroplets. J Phys Chem A. 2015 Feb 12;119(6):1007-12. doi: 10.1021/jp511708s. Epub 2015 Jan 28. PMID: 25597230.
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J Phys Chem A. 2015 Feb 12;119(6):1007-12. doi: 10.1021/jp511708s. Epub 2015 Jan 28.

Complexation of allyl radicals and hydrochloric acid in helium nanodroplets.

The journal of physical chemistry. A

Daniel Leicht, Daniel Habig, Gerhard Schwaab, Martina Havenith

Affiliations

  1. Department of Physical Chemistry II, Ruhr-University Bochum , 44801 Bochum, Germany.

PMID: 25597230 DOI: 10.1021/jp511708s

Abstract

Infrared spectra of the allyl radical-HCl complex in superfluid helium nanodroplets have been recorded in the IR frequency range of 2750-3120 cm(-1). Six fundamental bands were observed, five of which have been assigned to the C-H stretch vibrations of the allyl radical. No additional CH bands were observed upon the binding of HCl. The band at 2800.3 cm(-1) can unambiguously be assigned to the bound HCl stretch, which is red-shifted by 106 cm(-1) compared to that of the free HCl. Stark spectra and pickup curves were recorded and support our assignment. In accompanying ab initio calculations, we found four equivalent minima and computed a two-dimensional potential energy surface for the HCl positioning on the allyl radical plane at the CCSD(T)/TZVPP level. Based on our findings, we conclude that the ground-state structure of the complex shows two energetically equivalent T-shaped minimum structures. Because of small barriers between the two minima, a delocalization of the HCl is anticipated.

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