CHARACTERIZATION OF A HYDROGEN PEROXIDE-BENZENE COMPLEX USING MATRIX ISOLATION INFRARED SPECTROSCOPY

Amicangelo, Jay C.

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https://hdl.handle.net/2142/104544 Copy

Description

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

Issue Date

2019-06-19

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/104544

DOI

10.15278/isms.2019.WH08

Copyright and License Information

Copyright 2019 Jay C. Amicangelo

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