tert-Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies

Franke, Peter R.; Moore, Kevin B.; Schaefer, Henry F.; Douberly, Gary E.

doi:10.1039/c9cp01476d

Title: tert-Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies

Journal Article · Tue Apr 23 00:00:00 EDT 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp01476d· OSTI ID:1612989

Franke, Peter R. ^[1]; Moore, Kevin B. ^[1];

^[1];

^[1]

Univ. of Georgia, Athens, GA (United States)

Alkylperoxy radicals (RO₂˙) are key intermediates in combustion and atmospheric oxidation processes. As such, reliable detection and monitoring of these radicals can provide a wealth of information about the underlying chemistry. The tert-butyl peroxy radical is the archetypal tertiary peroxy radical, yet its vibrational spectroscopy is largely unexplored. To aid in future experimental investigations, we have performed high-level theoretical studies of the fundamental vibrational frequencies of the ground- and first excited states. A conformer search on both electronic surfaces reveals single minimum-energy structures. We predict an Ã²A' ← X²A" adiabatic excitation energy of 7738 cm^-1via focal point analysis, approximating the CCSDT(Q)/CBS level of theory. This excitation energy agrees to within 17 cm^-1 of the most accurate experimental measurement. We compute CCSD(T) fundamental vibrational frequencies via second-order vibrational perturbation theory (VPT2), using a hybrid force field in which the quadratic (cubic/quartic) force constants are evaluated with the ANO1 (ANO0) basis set. Anharmonic resonance polyads are treated with the VPT2 + K effective Hamiltonian approach. Among the predicted fundamental frequencies, the ground state O–O stretch, excited state O–O stretch, and excited state C–O–O bend fundamentals are predicted at 1138, 959, and 490 cm^-1, respectively. Basis set sensitivity is found to be particularly great for the O–O stretches, similar to what has already been noted in smaller, unbranched peroxy radicals. Exempting these O–O stretches, agreement with the available experimental fundamentals is generally good (±10 cm^-1).

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Research Organization:: Univ. of Georgia, Athens, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018412

OSTI ID:: 1612989

Alternate ID(s):: OSTI ID: 1509931

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 19; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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Title: tert-Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies

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