Characterization of a hydrogen peroxide-benzene complex using matrix isolation infrared spectroscopy

Amicangelo, Jay C.

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https://hdl.handle.net/2142/100853 Copy

Description

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

Issue Date

2018-06-19

Keyword(s)

Clusters/Complexes

Abstract

Matrix isolation infrared spectroscopy was used to characterize a 1:1 complex of hydrogen peroxide (H2O2) with benzene (C6H6). Co-deposition experiments with H2O2 and C6H6 were performed at 20 K using argon as the matrix gas. New infrared peaks attributable to the H2O2-C6H6 complex were observed near the O-H stretching vibrations and the OH bending vibrations of the H2O2 monomer and near the hydrogen out-of-plane bending vibration of the C6H6 monomer. The initial identification of the newly observed infrared peaks to those of a H2O2-C6H6 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 (D2O2 and HDO2) and benzene (C6D6) and the analogous peaks for the isotopically labelled complexes were observed. Quantum chemical calculations were performed for the H2O2-C6H6 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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100853

DOI

10.15278/isms.2018.TE11

Copyright and License Information

Copyright 2018 Jay C. Amicangelo

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