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Theoretical Study of the Reaction of Vitamin B6 with 1O2

✍ Scribed by Jon M. Matxain; Mikael Ristilä; Åke Strid; Leif A. Eriksson


Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
294 KB
Volume
13
Category
Article
ISSN
0947-6539

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A theoretical study was performed for the reaction of formyl cation and acetylene to give C 3 H + 3 + O in flames and C 2 H + 3 (nonclassical) + CO, both in flames and in interstellar clouds. The corresponding Potential Energy Surface (PES) was studied at the B3LYP/cc-pVTZ level of theory, and singl