File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Theoretical studies of the photochemical dynamics of acetylacetone: Isomerzation, dissociation, and dehydration reactions

TitleTheoretical studies of the photochemical dynamics of acetylacetone: Isomerzation, dissociation, and dehydration reactions
Authors
Issue Date2006
PublisherAmerican 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?
AbstractThe 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 Identifierhttp://hdl.handle.net/10722/168016
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorChen, XBen_US
dc.contributor.authorFang, WHen_US
dc.contributor.authorPhillips, DLen_US
dc.date.accessioned2012-10-08T03:14:11Z-
dc.date.available2012-10-08T03:14:11Z-
dc.date.issued2006en_US
dc.identifier.citationJournal Of Physical Chemistry A, 2006, v. 110 n. 13, p. 4434-4441en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10722/168016-
dc.description.abstractThe 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.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.titleTheoretical studies of the photochemical dynamics of acetylacetone: Isomerzation, dissociation, and dehydration reactionsen_US
dc.typeArticleen_US
dc.identifier.emailPhillips, DL:phillips@hku.hken_US
dc.identifier.authorityPhillips, DL=rp00770en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/jp057306ien_US
dc.identifier.pmid16571047-
dc.identifier.scopuseid_2-s2.0-33646342021en_US
dc.identifier.hkuros119099-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-33646342021&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume110en_US
dc.identifier.issue13en_US
dc.identifier.spage4434en_US
dc.identifier.epage4441en_US
dc.identifier.isiWOS:000236522700019-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridChen, XB=9279664000en_US
dc.identifier.scopusauthoridFang, WH=7202236871en_US
dc.identifier.scopusauthoridPhillips, DL=7404519365en_US

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats