Source:http://linkedlifedata.com/resource/pubmed/id/16229576
| Subject | Predicate | Object | Context |
|---|---|---|---|
| pubmed-article:16229576 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:16229576 | lifeskim:mentions | umls-concept:C0681842 | lld:lifeskim |
| pubmed-article:16229576 | lifeskim:mentions | umls-concept:C0205265 | lld:lifeskim |
| pubmed-article:16229576 | lifeskim:mentions | umls-concept:C1261552 | lld:lifeskim |
| pubmed-article:16229576 | lifeskim:mentions | umls-concept:C1555582 | lld:lifeskim |
| pubmed-article:16229576 | lifeskim:mentions | umls-concept:C0871935 | lld:lifeskim |
| pubmed-article:16229576 | lifeskim:mentions | umls-concept:C0058273 | lld:lifeskim |
| pubmed-article:16229576 | pubmed:issue | 7 | lld:pubmed |
| pubmed-article:16229576 | pubmed:dateCreated | 2005-10-18 | lld:pubmed |
| pubmed-article:16229576 | pubmed:abstractText | The structures and energies of the reactants, products, and transition states of the initial steps in the gas-phase decomposition of dimethylnitramine (DMNA) have been determined by quantum chemical calculations at the B3LYP density-functional theory, MP2, and G2 levels. The pathways considered are NO2 elimination, HONO elimination, and nitro-nitrite rearrangement. The NO2 elimination is predicted to be the main channel of the gas-phase decomposition of DMNA in accord with experiment. The values of the Arrhenius parameters, log A=16.6+/-0.5 and Ea=40.0+/-0.6 kcal/mol, for the N-NO2 bond-fission reaction were obtained using a canonical variational theory with B3LYP energies and frequencies. The HONO-elimination channel has the next lowest activation energy of 44.7+/-0.5 kcal/mol (log A=13.6+/-0.5) and is characterized by a five-member transition-state configuration in which a hydrogen atom from one of the methyl groups is transferred to an oxygen atom of NO2. Tunneling contributions to the rate of this reaction have been estimated. The nitro-nitrite rearrangement reaction occurs via a transition state in which both oxygen atoms of NO2 are loosely bound to the central nitrogen atom, for which Rice-Ramsperger-Kassel-Marcus theory predicts log A=14.4+/-0.6 and Ea=54.1+/-0.8 kcal/mol. | lld:pubmed |
| pubmed-article:16229576 | pubmed:language | eng | lld:pubmed |
| pubmed-article:16229576 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16229576 | pubmed:status | PubMed-not-MEDLINE | lld:pubmed |
| pubmed-article:16229576 | pubmed:month | Aug | lld:pubmed |
| pubmed-article:16229576 | pubmed:issn | 0021-9606 | lld:pubmed |
| pubmed-article:16229576 | pubmed:author | pubmed-author:ThompsonDonal... | lld:pubmed |
| pubmed-article:16229576 | pubmed:author | pubmed-author:VelardezGusta... | lld:pubmed |
| pubmed-article:16229576 | pubmed:author | pubmed-author:AlaviSamanS | lld:pubmed |
| pubmed-article:16229576 | pubmed:issnType | lld:pubmed | |
| pubmed-article:16229576 | pubmed:day | 15 | lld:pubmed |
| pubmed-article:16229576 | pubmed:volume | 123 | lld:pubmed |
| pubmed-article:16229576 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:16229576 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:16229576 | pubmed:pagination | 074313 | lld:pubmed |
| pubmed-article:16229576 | pubmed:year | 2005 | lld:pubmed |
| pubmed-article:16229576 | pubmed:articleTitle | Theoretical predictions of the initial decomposition steps of dimethylnitramine. | lld:pubmed |
| pubmed-article:16229576 | pubmed:affiliation | Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211, USA. | lld:pubmed |
| pubmed-article:16229576 | pubmed:publicationType | Journal Article | lld:pubmed |