A combined crossed-beam and theoretical investigation of radical-radical reaction dynamics of O(P3)+t-C4H9→OH+iso-C4H8

Nam, Mi Ja; Youn, Sung Eui; Li, L.; Choi, Jong Ho

doi:10.1063/1.2141562

Cited by 13 publications

(14 citation statements)

References 15 publications

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“…The reaction paths involved are the same as the previous one (11) up to INT3. The overall reaction exothermicities are calculated to be -65⋅55 kcal/mol and -60⋅69 kcal/mol, respectively.…”

Section: Reaction Pathways Of Int5mentioning

confidence: 96%

“…10 The radical-radical dynamics of O( 3 P 2 ) + t-C 4 H 9 → OH + iso-C 4 H 8 under crossed beam conditions was studied by Choi and coworkers. 11 Density functional theoretic (DFT) calculations using the complete basisset (CBS) have been carried out, with special attention to the reaction pathways and the major product channels. Their microscopic kinetics has been followed within the framework of Rice-RamspergerKassel-Marcus (RRKM) theory.…”

Section: Introductionmentioning

confidence: 99%

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Quantum chemical investigation of the reaction of O(3 P 2) with certain hydrocarbon radicals

Gupta¹,

Singh²,

Singh³

et al. 2007

J Chem Sci

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The reaction of ground-state atomic oxygen [O( 3 P 2 )] with methyl, ethyl, n-propyl and isopropyl radicals has been studied using the density functional method and the complete basis set model. The energies of the reactants, products, reaction intermediates and various transition states as well as the reaction enthalpies have been computed. The possible product channels and the reaction pathways are identified in each case. In the case of methyl radical the minimum energy reaction pathway leads to the products CO + H 2 + H. In the case of ethyl radical the most facile pathway leads to the products, methanal + CH 3 radical. For propyl radical (n-and iso-), the minimum energy reaction pathway would lead to the channel containing ethanal + methyl radical.

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Section: Reaction Pathways Of Int5mentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Quantum chemical investigation of the reaction of O(3 P 2) with certain hydrocarbon radicals

Gupta¹,

Singh²,

Singh³

et al. 2007

J Chem Sci

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“…The nascent internal distributions of the OH products demonstrate substantial rovibrational excitations without any noticeable spin-orbit or L-doublet propensities. [17,18] The population analyses also reveal that the ground vibrational level (u" = 0) is composed of bimodal low-and high-rotational components, whereas the excited vibrational levels (u" = 1 and 2), which are significantly populated, exhibit unimodal distributions.…”

Section: Comparison Of Theoretical and Experimental Resultsmentioning

confidence: 96%

“…Recently, Choi and co-workers examined the exothermic OH channel (5) utilizing high-resolution, laser-induced fluorescence (LIF) spectroscopy in a crossed-beam configuration. [17,18] The nascent rovibrational distributions of the OH products obtained under single-collision conditions were found to be described in terms of two competing dynamic pathways: the major direct abstraction process leading to the inversion of the vibrational populations, and the minor short-lived addition-complex forming process responsible for the hot rotational distributions.…”

Section: Introductionmentioning

confidence: 98%

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A Theoretical Investigation of the Gas‐Phase Oxidation Reaction of the Saturated tert‐Butyl Radical

2006

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The radical-radical reaction mechanisms and dynamics of ground-state atomic oxygen [O(3P)] with the saturated tert-butyl radical (t-C4H9) are investigated using the density functional method and the complete basis set model. Two distinctive reaction pathways are predicted to be in competition: addition and abstraction. The barrierless addition of O(3P) to t-C4H9 leads to the formation of an energy-rich intermediate (OC4H9) on the lowest doublet potential energy surface, which undergoes subsequent direct elimination or isomerization-elimination leading to various products: C3H6O + CH3, iso-C4H8O + H, C3H7O + CH2, and iso-C4H8 + OH. The respective microscopic reaction processes examined with the aid of statistical calculations, predict that the major addition pathway is the formation of acetone (C3H6O) + CH3 through a low-barrier, single-step cleavage. For the direct, barrierless H-atom abstraction mechanism producing iso-C4H8 (isobutene) + OH, which was recently reported in gas-phase crossed-beam investigations, the reaction is described in terms of both an abstraction process (major) and a short-lived addition dynamic complex (minor).

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Gas‐Phase Radical–Radical Reaction Dynamics of O(³P)+C₂H₃→C₂H₂+OH

Park

Kang

Lee

et al. 2011

Chemistry A European J

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BACKGROUND The authors assessed the biologic behavior of differentiated thyroid carcinoma in patients age 70 years or older and evaluated factors that influenced long‐term survival. METHODS Among 1448 patients with differentiated thyroid carcinoma who were treated at the authors' institution over the past 60 years, 111 patients were identified who were age 70 years or older at the time of their initial diagnosis (range, 70–93 years). The authors conducted a retrospective analysis of the outcome of these 111 patients, who had a median follow‐up of 9 years (range, 2–9 years). RESULTS There were 83 female patients and 28 male patients (female to male ratio, 3:1). Fifty‐eight tumors were papillary, 46 tumors were follicular, and 7 tumors were Hürthle cell carcinoma. Eighty percent of patients presented with a thyroid mass, and 70% of tumors were pathologic stage T3 (pT3) or pT4. Lymph node disease was evident at presentation in 44% of patients, and distant metastases were documented at diagnosis in 23% of patients. Forty‐six patients underwent total thyroidectomy, and the remaining patients underwent subtotal thyroidectomy or biopsy only. Radioiodine was administered to 80 patients, and external beam radiotherapy was administered to 19 patients. The cause specific survival rates were 75%, 50%, and 50% at 5 years, 10 years, and 15 years, respectively. Multivariate analysis showed that the presence of metastases was the most important independent prognostic factor for survival. External beam radiotherapy was associated with a poorer prognosis, in that it was reserved for patients with either inoperable disease or residual disease after surgery and patients with no uptake of radioiodine. CONCLUSIONS A large proportion of thyroid tumors showed extrathyroid spread and distant metastases, which frequently were not iodine‐avid. The prevalent histologic type was papillary, often with features of poor differentiation. Thyroid carcinoma in the elderly appears to behave more aggressively, and they have a less favorable prognosis compared with younger adults. Cancer 2003;97:2736–42. © 2003 American Cancer Society. DOI 10.1002/cncr.11410

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A combined crossed-beam and theoretical investigation of radical-radical reaction dynamics of O(P3)+t-C4H9→OH+iso-C4H8

Cited by 13 publications

References 15 publications

Quantum chemical investigation of the reaction of O(3 P 2) with certain hydrocarbon radicals

Quantum chemical investigation of the reaction of O(3 P 2) with certain hydrocarbon radicals

A Theoretical Investigation of the Gas‐Phase Oxidation Reaction of the Saturated tert‐Butyl Radical

Gas‐Phase Radical–Radical Reaction Dynamics of O(³P)+C₂H₃→C₂H₂+OH

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A combined crossed-beam and theoretical investigation of radical-radical reaction dynamics of O(P3)+t-C4H9→OH+iso-C4H8

Cited by 13 publications

References 15 publications

Quantum chemical investigation of the reaction of O(3 P 2) with certain hydrocarbon radicals

Quantum chemical investigation of the reaction of O(3 P 2) with certain hydrocarbon radicals

A Theoretical Investigation of the Gas‐Phase Oxidation Reaction of the Saturated tert‐Butyl Radical

Gas‐Phase Radical–Radical Reaction Dynamics of O(3P)+C2H3→C2H2+OH

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Gas‐Phase Radical–Radical Reaction Dynamics of O(³P)+C₂H₃→C₂H₂+OH