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Peroxy and Alkoxy Radicals From 2-methyl-3-buten-2-ol

Peroxy and Alkoxy Radicals From 2-methyl-3-buten-2-ol

Theodore S Dibble, Trang Pham

Phys Chem Chem Phys. 2006 Jan 28;8(4):456-63.

PMID: 16482287

Abstract:

Quantum mechanical calculations were used to determine the structure and energetics of peroxy radicals (P1 and P2) and alkoxy radicals (A1-A3) formed in the atmospheric degradation of 2-methyl-3-buten-2-ol. At the level of theory employed (B3LYP/6-31G(d,p)) low energy conformers were identified with zero, one, or two hydrogen bonds. The beta C-C scission (decomposition) reactions are computed to occur with low barriers, and the 1,5 H-shift (isomerization) reaction of A2 is computed to be of negligible importance. Scission 2 of A2 is computed to be about 93% of the fate of A2, with the balance being scission 1. The new BB1K functional of Truhlar was employed to investigate activation barriers for single intramolecular H-atom transfers across the OH...O* hydrogen bonds, but the barriers to these reactions appear to be too high for these reactions to be important. Extensive searches for transition states for simultaneous double intramolecular H-atom transfer across OH...OH...O* hydrogen bond pairs were unsuccessful.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP115184	2-Methyl-3-buten-2-ol		115-18-4	Price

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