Ab initio study of intramolecular hydrogen transfer in formylperoxy radical

Hsiao Chuan Yang; Hui Lung Chen; Jia Jen Ho

doi:10.1016/j.theochem.2006.07.003

Ab initio study of intramolecular hydrogen transfer in formylperoxy radical

Hsiao Chuan Yang, Hui Lung Chen, Jia Jen Ho^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

Ab initio calculations on the structures and energies of the intramolecular hydrogen transfer of formylperoxy radical (HC(O)OO) has been performed. There are two isomeric forms (Z and E) of this structure and a total of six possible paths for carrying out the intramolecular hydrogen transfer. The transition-state structures were analyzed and the energy barriers calculated at several high levels of calculations, including G2MP2. The products associated with different paths of intramolecular hydrogen transfer were also located, among which the product channel, HO₂ + CO, was calculated to have the lowest energy barrier. This product channel was also frequently observed in the HCO + O₂ experimental reaction. The calculated energy barrier was less than 34 kcal/mol (G2) and dependent on the isomeric form. The potential energy profile for all six possible paths was presented.

Original language	English
Pages (from-to)	35-41
Number of pages	7
Journal	Journal of Molecular Structure: THEOCHEM
Volume	774
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2006.07.003
Publication status	Published - 2006 Nov 6

Keywords

Ab initio
Formylperoxy radical
Hydrogen transfer
O

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.theochem.2006.07.003

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title = "Ab initio study of intramolecular hydrogen transfer in formylperoxy radical",

abstract = "Ab initio calculations on the structures and energies of the intramolecular hydrogen transfer of formylperoxy radical (HC(O)OO) has been performed. There are two isomeric forms (Z and E) of this structure and a total of six possible paths for carrying out the intramolecular hydrogen transfer. The transition-state structures were analyzed and the energy barriers calculated at several high levels of calculations, including G2MP2. The products associated with different paths of intramolecular hydrogen transfer were also located, among which the product channel, HO2 + CO, was calculated to have the lowest energy barrier. This product channel was also frequently observed in the HCO + O2 experimental reaction. The calculated energy barrier was less than 34 kcal/mol (G2) and dependent on the isomeric form. The potential energy profile for all six possible paths was presented.",

keywords = "Ab initio, Formylperoxy radical, Hydrogen transfer, O",

author = "Yang, {Hsiao Chuan} and Chen, {Hui Lung} and Ho, {Jia Jen}",

note = "Funding Information: Support for this research from the National Science Council of the Republic of China (NSC 94-2113-M-003-005) is gratefully acknowledged. We are also grateful to the National Center for High-Performance Computing where the Gaussian package and the computer time were provided.",

year = "2006",

month = nov,

day = "6",

doi = "10.1016/j.theochem.2006.07.003",

language = "English",

volume = "774",

pages = "35--41",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier BV",

number = "1-3",

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TY - JOUR

T1 - Ab initio study of intramolecular hydrogen transfer in formylperoxy radical

AU - Yang, Hsiao Chuan

AU - Chen, Hui Lung

AU - Ho, Jia Jen

N1 - Funding Information: Support for this research from the National Science Council of the Republic of China (NSC 94-2113-M-003-005) is gratefully acknowledged. We are also grateful to the National Center for High-Performance Computing where the Gaussian package and the computer time were provided.

PY - 2006/11/6

Y1 - 2006/11/6

N2 - Ab initio calculations on the structures and energies of the intramolecular hydrogen transfer of formylperoxy radical (HC(O)OO) has been performed. There are two isomeric forms (Z and E) of this structure and a total of six possible paths for carrying out the intramolecular hydrogen transfer. The transition-state structures were analyzed and the energy barriers calculated at several high levels of calculations, including G2MP2. The products associated with different paths of intramolecular hydrogen transfer were also located, among which the product channel, HO2 + CO, was calculated to have the lowest energy barrier. This product channel was also frequently observed in the HCO + O2 experimental reaction. The calculated energy barrier was less than 34 kcal/mol (G2) and dependent on the isomeric form. The potential energy profile for all six possible paths was presented.

AB - Ab initio calculations on the structures and energies of the intramolecular hydrogen transfer of formylperoxy radical (HC(O)OO) has been performed. There are two isomeric forms (Z and E) of this structure and a total of six possible paths for carrying out the intramolecular hydrogen transfer. The transition-state structures were analyzed and the energy barriers calculated at several high levels of calculations, including G2MP2. The products associated with different paths of intramolecular hydrogen transfer were also located, among which the product channel, HO2 + CO, was calculated to have the lowest energy barrier. This product channel was also frequently observed in the HCO + O2 experimental reaction. The calculated energy barrier was less than 34 kcal/mol (G2) and dependent on the isomeric form. The potential energy profile for all six possible paths was presented.

KW - Ab initio

KW - Formylperoxy radical

KW - Hydrogen transfer

KW - O

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U2 - 10.1016/j.theochem.2006.07.003

DO - 10.1016/j.theochem.2006.07.003

M3 - Article

AN - SCOPUS:33748443740

SN - 0166-1280

VL - 774

SP - 35

EP - 41

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

Ab initio study of intramolecular hydrogen transfer in formylperoxy radical

Abstract

Keywords

ASJC Scopus subject areas

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