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Theoretical investi...
Theoretical investigation of linalool oxidation.
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- Bäcktorp, Carina, 1964 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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- Johnsson Wass, J R Tobias (författare)
- Göteborgs universitet,University of Gothenburg
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- Panas, Itai, 1959 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Sköld, Maria, 1976 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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- Börje, Anna, 1961 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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- Nyman, Gunnar, 1957 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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(creator_code:org_t)
- 2006-10-17
- 2006
- Engelska.
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Ingår i: The journal of physical chemistry. A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 110:44, s. 12204-12
- Relaterad länk:
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http://dx.doi.org/10...
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https://gup.ub.gu.se...
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https://doi.org/10.1...
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https://research.cha...
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Abstract
Ämnesord
Stäng
- This study concerns the autoxidation of one of the most used fragrances in daily life, linalool (3,7-dimethyl-1,6-octadien-3-ol). It reacts with O2 to form hydroperoxides, which are known to be important contact allergens. Pathways for hydroperoxide formation are investigated by means of quantum mechanical electronic structure calculations. Optimized molecular geometries and harmonic vibrational frequencies are determined using density functional theory (DFT). Insight into how the addition of O2 to linalool occurs is obtained by establishing a theoretical framework and systematically investigating three smaller systems: propene, 2-methyl-2-butene, and 2-methyl-2-pentene. 2-Methyl-2-pentene was chosen as a model system and used to compare with linalool. This theoretical study characterizes the linalool-O2 biradical intermediate state, which constitutes a branching point for the further oxidation reactions pathways. Thus, the observed linalool oxidation product spectrum is discussed in terms of a direct reaction path, the ene-type mechanism, and the radical mechanism. The major hydroperoxide found in experiments is 7-hydroperoxy-3,7-dimethyl-octa-1,5-diene-3-ol, and the calculated results support this finding.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- Alkenes
- chemistry
- Computer Simulation
- Fatty Alcohols
- chemistry
- Free Radicals
- chemistry
- Insecticides
- chemistry
- Models
- Chemical
- Molecular Structure
- Monoterpenes
- chemistry
- Oxidation-Reduction
- Quantum Theory
- Chemical
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas
- Av författaren/redakt...
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Bäcktorp, Carina ...
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Johnsson Wass, J ...
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Panas, Itai, 195 ...
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Sköld, Maria, 19 ...
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Börje, Anna, 196 ...
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Nyman, Gunnar, 1 ...
- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Fysikalisk kemi
- Artiklar i publikationen
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The journal of p ...
- Av lärosätet
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Göteborgs universitet
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Chalmers tekniska högskola