Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331)

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Standard

Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331). / Knap, Hasse Christian; Jørgensen, Solvejg; Kjærgaard, Henrik Grum.

I: Chemical Physics Letters, Bind 619, 2015, s. 236-240.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Knap, HC, Jørgensen, S & Kjærgaard, HG 2015, 'Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331)', Chemical Physics Letters, bind 619, s. 236-240. https://doi.org/10.1016/j.cplett.2014.11.056

APA

Knap, H. C., Jørgensen, S., & Kjærgaard, H. G. (2015). Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331). Chemical Physics Letters, 619, 236-240. https://doi.org/10.1016/j.cplett.2014.11.056

Vancouver

Knap HC, Jørgensen S, Kjærgaard HG. Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331). Chemical Physics Letters. 2015;619:236-240. https://doi.org/10.1016/j.cplett.2014.11.056

Author

Knap, Hasse Christian ; Jørgensen, Solvejg ; Kjærgaard, Henrik Grum. / Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331). I: Chemical Physics Letters. 2015 ; Bind 619. s. 236-240.

Bibtex

@article{7bca722e8da24383ab494f59addf5282,
title = "Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331)",
abstract = "The hydroxy peroxy radical derived from the oxidation of 3-methyl-3-buten-1-ol (MBO331), can undergo four different hydrogen shift (H-shift) reactions. We have compared optimized geometries, barrier heights and reaction rate constants obtained with five different DFT functionals (BLYP, B3LYP, BHandHLYP, wB97X-D and M06-2X) with the aug-cc-pVTZ basis set. We found that the single-point CCSD(T)-F12A/VDZ-F12 energies calculated at the different DFT geometries had very similar barrier heights. The wB97X-D, M06-2X and CCSD(T)-F12A/VDZ-F12 barrier heights are comparable. The atmospheric decomposition of the MBO331 peroxy radical was found to undergo a 1,5-CH H-shift reaction with a reaction rate constant of about 1 s-1.",
author = "Knap, {Hasse Christian} and Solvejg J{\o}rgensen and Kj{\ae}rgaard, {Henrik Grum}",
year = "2015",
doi = "10.1016/j.cplett.2014.11.056",
language = "English",
volume = "619",
pages = "236--240",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Theoretical investigation of the hydrogen shift reactions in peroxy radicals derived from the atmospheric decomposition of 3-methyl-3-buten-1-ol (MBO331)

AU - Knap, Hasse Christian

AU - Jørgensen, Solvejg

AU - Kjærgaard, Henrik Grum

PY - 2015

Y1 - 2015

N2 - The hydroxy peroxy radical derived from the oxidation of 3-methyl-3-buten-1-ol (MBO331), can undergo four different hydrogen shift (H-shift) reactions. We have compared optimized geometries, barrier heights and reaction rate constants obtained with five different DFT functionals (BLYP, B3LYP, BHandHLYP, wB97X-D and M06-2X) with the aug-cc-pVTZ basis set. We found that the single-point CCSD(T)-F12A/VDZ-F12 energies calculated at the different DFT geometries had very similar barrier heights. The wB97X-D, M06-2X and CCSD(T)-F12A/VDZ-F12 barrier heights are comparable. The atmospheric decomposition of the MBO331 peroxy radical was found to undergo a 1,5-CH H-shift reaction with a reaction rate constant of about 1 s-1.

AB - The hydroxy peroxy radical derived from the oxidation of 3-methyl-3-buten-1-ol (MBO331), can undergo four different hydrogen shift (H-shift) reactions. We have compared optimized geometries, barrier heights and reaction rate constants obtained with five different DFT functionals (BLYP, B3LYP, BHandHLYP, wB97X-D and M06-2X) with the aug-cc-pVTZ basis set. We found that the single-point CCSD(T)-F12A/VDZ-F12 energies calculated at the different DFT geometries had very similar barrier heights. The wB97X-D, M06-2X and CCSD(T)-F12A/VDZ-F12 barrier heights are comparable. The atmospheric decomposition of the MBO331 peroxy radical was found to undergo a 1,5-CH H-shift reaction with a reaction rate constant of about 1 s-1.

U2 - 10.1016/j.cplett.2014.11.056

DO - 10.1016/j.cplett.2014.11.056

M3 - Journal article

AN - SCOPUS:84920725720

VL - 619

SP - 236

EP - 240

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 131022767