Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer

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Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer. / Jensen, Casper Vindahl; Kjaergaard, Henrik G.

I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 127, Nr. 31, 2023, s. 6476-6485.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Jensen, CV & Kjaergaard, HG 2023, 'Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, bind 127, nr. 31, s. 6476-6485. https://doi.org/10.1021/acs.jpca.3c03702

APA

Jensen, C. V., & Kjaergaard, H. G. (2023). Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 127(31), 6476-6485. https://doi.org/10.1021/acs.jpca.3c03702

Vancouver

Jensen CV, Kjaergaard HG. Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2023;127(31):6476-6485. https://doi.org/10.1021/acs.jpca.3c03702

Author

Jensen, Casper Vindahl ; Kjaergaard, Henrik G. / Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer. I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2023 ; Bind 127, Nr. 31. s. 6476-6485.

Bibtex

@article{a6eda7a749e5420cbd41917e3f829ec4,
title = "Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer",
abstract = "We have detected the tert-butyl hydroperoxide dimer, (t-BuOOH)2, in the gas phase at room temperature using conventional FTIR techniques. The dimer is identified by an asymmetric absorbance band assigned to the fundamental hydrogen-bound OHb-stretch. The weighted band maximum of the dimer OHb-stretch is located at ∼3452 cm–1, red-shifted by ∼145 cm–1 from the monomer OH-stretching band. The gas-phase dimer assignment is supported by Ar matrix isolation FTIR experiments at 12 K and experiments with a partially deuterated sample. Computationally, we find the lowest energy structure of (t-BuOOH)2 to be a doubly hydrogen bound six-membered ring with non-optimal hydrogen bond angles. We estimate the gas-phase constant of dimer formation, K, to be 0.4 (standard pressure of 1 bar) using the experimental integrated absorbance and a theoretically determined oscillator strength of the OHb-stretching band.",
author = "Jensen, {Casper Vindahl} and Kjaergaard, {Henrik G.}",
year = "2023",
doi = "10.1021/acs.jpca.3c03702",
language = "English",
volume = "127",
pages = "6476--6485",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "31",

}

RIS

TY - JOUR

T1 - Gas-Phase Room-Temperature Detection of the tert-Butyl Hydroperoxide Dimer

AU - Jensen, Casper Vindahl

AU - Kjaergaard, Henrik G.

PY - 2023

Y1 - 2023

N2 - We have detected the tert-butyl hydroperoxide dimer, (t-BuOOH)2, in the gas phase at room temperature using conventional FTIR techniques. The dimer is identified by an asymmetric absorbance band assigned to the fundamental hydrogen-bound OHb-stretch. The weighted band maximum of the dimer OHb-stretch is located at ∼3452 cm–1, red-shifted by ∼145 cm–1 from the monomer OH-stretching band. The gas-phase dimer assignment is supported by Ar matrix isolation FTIR experiments at 12 K and experiments with a partially deuterated sample. Computationally, we find the lowest energy structure of (t-BuOOH)2 to be a doubly hydrogen bound six-membered ring with non-optimal hydrogen bond angles. We estimate the gas-phase constant of dimer formation, K, to be 0.4 (standard pressure of 1 bar) using the experimental integrated absorbance and a theoretically determined oscillator strength of the OHb-stretching band.

AB - We have detected the tert-butyl hydroperoxide dimer, (t-BuOOH)2, in the gas phase at room temperature using conventional FTIR techniques. The dimer is identified by an asymmetric absorbance band assigned to the fundamental hydrogen-bound OHb-stretch. The weighted band maximum of the dimer OHb-stretch is located at ∼3452 cm–1, red-shifted by ∼145 cm–1 from the monomer OH-stretching band. The gas-phase dimer assignment is supported by Ar matrix isolation FTIR experiments at 12 K and experiments with a partially deuterated sample. Computationally, we find the lowest energy structure of (t-BuOOH)2 to be a doubly hydrogen bound six-membered ring with non-optimal hydrogen bond angles. We estimate the gas-phase constant of dimer formation, K, to be 0.4 (standard pressure of 1 bar) using the experimental integrated absorbance and a theoretically determined oscillator strength of the OHb-stretching band.

U2 - 10.1021/acs.jpca.3c03702

DO - 10.1021/acs.jpca.3c03702

M3 - Journal article

C2 - 37527456

VL - 127

SP - 6476

EP - 6485

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 31

ER -

ID: 362803517