Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17886
DC FieldValueLanguage
dc.contributor.authorMaçôas, Ermelinda M. S.-
dc.contributor.authorKhriachtchev, Leonid-
dc.contributor.authorPettersson, Mika-
dc.contributor.authorFausto, Rui-
dc.contributor.authorRäsänen, Markku-
dc.date.accessioned2011-12-13T13:03:31Z-
dc.date.available2011-12-13T13:03:31Z-
dc.date.issued2005-04-
dc.identifier.urihttp://hdl.handle.net/10316/17886-
dc.description.abstractThe conformational system of propionic acid (CH3CH2COOH) is studied in solid argon. It is predicted by the ab initio calculations that this molecule has four stable conformers. These four structures are denoted Tt, Tg±, Ct, and Cg±, and they differ by the arrangement around the C−O and Cα−C bonds. The ground-state Tt conformer is the only form present at 8 K after deposition of an argon matrix containing propionic acid. For the CH3CH2COOH and CH3CH2COOD isotopologues, narrow-band excitation of the first hydroxyl stretching overtone of the conformational ground state promotes the Cα−C and C−O internal rotations producing the Tg± and Ct conformers, respectively. A subsequent vibrational excitation of the produced Tg± form induces its conversion to the Cg± conformer by rotation around the C−O bond. In the dark, all of the produced conformers decay to the conformational ground state at different rates. The decay kinetics and its temperature dependence allow the identification of the conformers by IR absorption spectroscopy, which is supported by ab initio calculations of their vibrational spectra. For the CH3CH2COOD isotopologue, the excitation of molecules isolated in different matrix sites results in site-dependent photoisomerization rates for the Cα−C and C−O internal rotations, which also confirm the identification of the photoproducts.por
dc.language.isoengpor
dc.publisherAmerican Chemical Societypor
dc.rightsopenAccesspor
dc.titleInternal Rotation in Propionic Acid:  Near-Infrared-Induced Isomerization in Solid Argonpor
dc.typearticlepor
degois.publication.firstPage3617por
degois.publication.lastPage3625por
degois.publication.titleJ. Phys. Chem. Apor
dc.peerreviewedYespor
dc.identifier.doi10.1021/jp044070u-
degois.publication.volume109por
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextCom Texto completo-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
J.Physical Chemistry A, 109 (2005) 3617.pdf262.45 kBAdobe PDFView/Open
Show simple item record

SCOPUSTM   
Citations

61
checked on May 29, 2020

WEB OF SCIENCETM
Citations 1

65
checked on Jan 2, 2022

Page view(s)

348
checked on Dec 21, 2021

Download(s)

241
checked on Dec 21, 2021

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.