File Download
There are no files associated with this item.
Links for fulltext
(May Require Subscription)
- Publisher Website: 10.1021/jp057306i
- Scopus: eid_2-s2.0-33646342021
- PMID: 16571047
- WOS: WOS:000236522700019
- Find via
Supplementary
- Citations:
- Appears in Collections:
Article: Theoretical studies of the photochemical dynamics of acetylacetone: Isomerzation, dissociation, and dehydration reactions
Title | Theoretical studies of the photochemical dynamics of acetylacetone: Isomerzation, dissociation, and dehydration reactions |
---|---|
Authors | |
Issue Date | 2006 |
Publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca |
Citation | Journal Of Physical Chemistry A, 2006, v. 110 n. 13, p. 4434-4441 How to Cite? |
Abstract | The potential energy surfaces of the C-O cleavage, rotational isomerization, keto-enolic tautomerization, and dehydration reactions of acetylacetone in the lowest triplet and ground states have been determined using the complete active space self-consistent field and density functional theory methods. The main photochemical mechanism obtained indicates that the acetylacetone molecule in the S 2( 1ππ*) state can relax to the T 1( 3ππ*) state via the S 2-S 1 vibronic interaction and an S 1/T 1/T 2 intersection. The C-O fission pathway is the predominant dissociation process in the T 1( 3ππ *) state. Rotational isomerization reactions proceed difficultly in the ground state but very easily in the T 1( 3ππ*) state. Keto-enolic tautomerization takes place with little probability for acetylacetone in the gas phase. © 2006 American Chemical Society. |
Persistent Identifier | http://hdl.handle.net/10722/168016 |
ISSN | 2023 Impact Factor: 2.7 2023 SCImago Journal Rankings: 0.604 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Chen, XB | en_US |
dc.contributor.author | Fang, WH | en_US |
dc.contributor.author | Phillips, DL | en_US |
dc.date.accessioned | 2012-10-08T03:14:11Z | - |
dc.date.available | 2012-10-08T03:14:11Z | - |
dc.date.issued | 2006 | en_US |
dc.identifier.citation | Journal Of Physical Chemistry A, 2006, v. 110 n. 13, p. 4434-4441 | en_US |
dc.identifier.issn | 1089-5639 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/168016 | - |
dc.description.abstract | The potential energy surfaces of the C-O cleavage, rotational isomerization, keto-enolic tautomerization, and dehydration reactions of acetylacetone in the lowest triplet and ground states have been determined using the complete active space self-consistent field and density functional theory methods. The main photochemical mechanism obtained indicates that the acetylacetone molecule in the S 2( 1ππ*) state can relax to the T 1( 3ππ*) state via the S 2-S 1 vibronic interaction and an S 1/T 1/T 2 intersection. The C-O fission pathway is the predominant dissociation process in the T 1( 3ππ *) state. Rotational isomerization reactions proceed difficultly in the ground state but very easily in the T 1( 3ππ*) state. Keto-enolic tautomerization takes place with little probability for acetylacetone in the gas phase. © 2006 American Chemical Society. | en_US |
dc.language | eng | en_US |
dc.publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca | en_US |
dc.relation.ispartof | Journal of Physical Chemistry A | en_US |
dc.title | Theoretical studies of the photochemical dynamics of acetylacetone: Isomerzation, dissociation, and dehydration reactions | en_US |
dc.type | Article | en_US |
dc.identifier.email | Phillips, DL:phillips@hku.hk | en_US |
dc.identifier.authority | Phillips, DL=rp00770 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1021/jp057306i | en_US |
dc.identifier.pmid | 16571047 | - |
dc.identifier.scopus | eid_2-s2.0-33646342021 | en_US |
dc.identifier.hkuros | 119099 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-33646342021&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 110 | en_US |
dc.identifier.issue | 13 | en_US |
dc.identifier.spage | 4434 | en_US |
dc.identifier.epage | 4441 | en_US |
dc.identifier.isi | WOS:000236522700019 | - |
dc.publisher.place | United States | en_US |
dc.identifier.scopusauthorid | Chen, XB=9279664000 | en_US |
dc.identifier.scopusauthorid | Fang, WH=7202236871 | en_US |
dc.identifier.scopusauthorid | Phillips, DL=7404519365 | en_US |
dc.identifier.issnl | 1089-5639 | - |