In this paper, the results of application of quantum semiempirical parametrization in molecular dynamics simulations of the intramolecular proton transfer reaction in the 2-[N,Ndimethylamino]-phenol in methanol solution are presented. Free energy difference of the proton transfer reaction in the stu
Reactivity of molecular clusters in the gas phase: proton-transfer reaction in neutral phenol-(ammonia)n and phenol-(ethanamine)n
β Scribed by Jouvet, C.; Lardeux-Dedonder, C.; Richard-Viard, M.; Solgadi, D.; Tramer, A.
- Book ID
- 125492294
- Publisher
- American Chemical Society
- Year
- 1990
- Tongue
- English
- Weight
- 999 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0022-3654
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2,4-Dialkyl-5(4H)-oxazolones are well-recognized intermediates in some aminolysis reactions in peptide synthesis. Using the MOPAC molecular orbital programs, detailed geometric and energetic characteristics of the elementary reaction pathways for the additions of water and ammonia to 2-methyl-5(4H)-
*Reaction Kinetics and the Development and Operation of Catalytic Processes* is a trendsetter. The Keynote Lectures have been authored by top scientists and cover a broad range of topics like fundamental aspects of surface chemistry, in particular dynamics and spillover, the modeling of reaction mec