Linked Life Data

18601328

Source:http://linkedlifedata.com/resource/pubmed/id/18601328

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PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
24
pubmed:dateCreated
2008-7-8
pubmed:abstractText
The interstellar reaction of ground-state carbon atom with the simplest polyyne, diacetylene (HCCCCH), is investigated theoretically to explore probable routes to form hydrogen-deficient carbon clusters at ultralow temperature in cold molecular clouds. The isomerization and dissociation channels for each of the three collision complexes are characterized by utilizing the unrestricted B3LYP/6-311G(d,p) level of theory and the CCSD(T)/cc-pVTZ calculations. With facilitation of RRKM and variational RRKM rate constants at collision energies of 0-10 kcalmol, the most probable paths, thus reaction mechanism, are determined. Subsequently, the corresponding rate equations are solved that the evolutions of concentrations of collision complexes, intermediates, and products versus time are obtained. As a result, the final products and yields are identified. This study predicts that three collision complexes, c1, c2, and c3, would produce a single final product, 2,4-pentadiynylidyne, HCCCCC(X (2)Pi), C(5)H (p1)+H, via the most stable intermediate, carbon chain HC(5)H (i4). Our investigation indicates the title reaction is efficient to form astronomically observed 2,4-pentadiynylidyne in cold molecular clouds, where a typical translational temperature is 10 K, via a single bimolecular gas phase reaction.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jun
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
128
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
244303
pubmed:year
2008
pubmed:articleTitle
Formation of interstellar 2,4-pentadiynylidyne, HCCCCC(X 2Pi), via the neutral-neutral reaction of ground state carbon atom, C(3P), with diacetylene, HCCCCH(X 1Sigma(g)+).
pubmed:affiliation
Department of Chemistry, National Dong Hwa University, Shoufeng, Hualien 974, Taiwan, People's Republic of China.
pubmed:publicationType
Journal Article