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Title:CHARACTERIZATION OF A HYDROGEN PEROXIDE-BENZENE COMPLEX USING MATRIX ISOLATION INFRARED SPECTROSCOPY
Author(s):Amicangelo, Jay C.
Contributor(s):Totleben, Lia ; Oslosky, Jacob ; Payagala, Yudhishtara ; Kaiser, Catherine ; Johnson, Dylan
Subject(s):Mini-symposium: Non-covalent Interactions
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 using isotopically labeled hydrogen peroxide (\chem{D_2O_2} and \chem{HDO_2}) and benzene (\chem{C_6D_6}) in argon were also performed and the analogous peaks for the isotopically labelled complexes were observed. A series of co-deposition experiments with \chem{H_2O_2} and \chem{C_6H_6} was also performed using nitrogen as the matrix gas. Quantum chemical calculations were performed for the \chem{H_2O_2}-\chem{C_6H_6} complex at the MP2/aug-cc-pVDZ and M06-2X/aug-cc-pVDZ levels of theory in order to obtain optimized complex geometries and predicted vibrational frequencies of the complex, which were compared to the experimental infrared spectra.
Issue Date:2019-06-19
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104544
DOI:10.15278/isms.2019.WH08
Rights Information:Copyright 2019 Jay C. Amicangelo
Date Available in IDEALS:2019-07-15
2020-01-25


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