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Title:CHARACTERIZATION OF A HYDROGEN PEROXIDE-BENZENE COMPLEX USING MATRIX ISOLATION INFRARED SPECTROSCOPY
Author(s):Amicangelo, Jay C.
Contributor(s):Kaiser, Catherine ; Johnson, Dylan; Payagala, Yudhishtara
Subject(s):Clusters/Complexes
Abstract:Matrix isolation infrared spectroscopy was used to characterize a 1:1 complex of hydrogen peroxide (\chem{H_2O_2}) with benzene (\chem{C_6H_6}). Co-deposition experiments with \chem{H_2O_2} and \chem{C_6H_6} were performed at 20 K using argon as the matrix gas. New infrared peaks attributable to the \chem{H_2O_2}-\chem{C_6H_6} complex were observed near the O-H stretching vibrations and the OH bending vibrations of the \chem{H_2O_2} monomer and near the hydrogen out-of-plane bending vibration of the \chem{C_6H_6} monomer. The initial identification of the newly observed infrared peaks to those of a \chem{H_2O_2}-\chem{C_6H_6} complex was established by performing several concentration studies in which the sample-to-matrix ratios of the monomers were varied between 1:100 to 1:1600, by comparing the resulting co-deposition spectra with the spectra of the individual monomers, and by matrix annealing experiments (30 – 35 K). Co-deposition experiments were also performed using isotopically labeled hydrogen peroxide (\chem{D_2O_2} and \chem{HDO_2}) and benzene (\chem{C_6D_6}) and the analogous peaks for the isotopically labelled complexes were observed. Quantum chemical calculations were performed for the \chem{H_2O_2}-\chem{C_6H_6} complex at the MP2/aug-cc-pVDZ level of theory in order to explore the intermolecular potential energy surface of the complex and to obtain optimized complex geometries and predicted vibrational frequencies of the complex, which were compared to the experimental infrared spectra.
Issue Date:06/19/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100853
DOI:10.15278/isms.2018.TE11
Other Identifier(s):TE11
Date Available in IDEALS:2018-08-17
2018-12-12


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