We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Computer Simulation of Hydrogen Peroxide Decomposition in a Complex with Dienes and Isopropyl Alcohol.
- Authors
Solov'ev, M. E.; Boiko, V. P.; Grishchenko, V. K.; Pliss, E. M.
- Abstract
The conformations of molecules in a diene (butadiene, isoprene) complex with hydrogen peroxide and isopropyl alcohol, for which local energy minima are identified, and a mechanism of hydrogen peroxide decomposition have been studied by the quantum-chemical density functional theory method. It has been shown that depending on the initial multiplicity of the system, the decomposition can result in the formation of different intermediate and final products, which indicates the probability of singlet to triplet conversion of hydrogen peroxide in the real system.
- Subjects
HYDROGEN peroxide; COMPUTER simulation; DIOLEFINS; DENSITY functionals; ISOPROPYL alcohol; DENSITY functional theory
- Publication
Petroleum Chemistry, 2019, Vol 59, Issue 6, p632
- ISSN
0965-5441
- Publication type
Article
- DOI
10.1134/S096554411906015X