Spectroscopic characterization of the ethyl radical-water complex

Chen Lin; Brian A Finney; Allan H Laufer; Josep M Anglada; Joseph S Francisco

doi:10.1063/1.4963869

Spectroscopic characterization of the ethyl radical-water complex

J Chem Phys. 2016 Oct 14;145(14):144301. doi: 10.1063/1.4963869.

Authors

Chen Lin¹, Brian A Finney¹, Allan H Laufer², Josep M Anglada³, Joseph S Francisco¹

Affiliations

¹ Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 47907-1393, USA.
² Chemical Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-1070, USA.
³ College of Arts and Sciences, University of Nebraska-Lincoln, 1223 Oldfather Hall, Lincoln, Nebraska 68588-0312, USA.

PMID: 27782533
DOI: 10.1063/1.4963869

Abstract

An ab initio investigation has been employed to determine the structural and spectroscopic parameters, such as rotational constants, vibrational frequencies, vertical excitation energies, and the stability of the ethyl-water complex. The ethyl-water complex has a binding energy of 1.15 kcal⋅mol^-1. The interaction takes place between the hydrogen of water and the unpaired electron of the radical. This interaction is found to produce a red shift in the OH stretching bands of water of ca. 84 cm^-1, and a shift of all UV absorption bands to higher energies.