Characterization and spectroscopic analysis of phenol-ethanol hydrogen bonded clusters

dc.creatorBARRETO, Rafael C.
dc.creatorCanuto, Sylvio Roberto Accioly
dc.date.accessioned2012-10-20T04:03:31Z
dc.date.accessioned2018-07-04T15:39:46Z
dc.date.available2012-10-20T04:03:31Z
dc.date.available2018-07-04T15:39:46Z
dc.date.created2012-10-20T04:03:31Z
dc.date.issued2010
dc.identifierCHEMICAL PHYSICS LETTERS, v.496, n.4/Jun, p.236-242, 2010
dc.identifier0009-2614
dc.identifierhttp://producao.usp.br/handle/BDPI/29186
dc.identifier10.1016/j.cplett.2010.07.058
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2010.07.058
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1625826
dc.description.abstractDifferent hydrogen bonded clusters involving phenol and ethanol are studied theoretically using MP2/aug-cc-pVDZ. Nine different 1: 1 clusters are obtained and analyzed according to their stability and spectroscopic properties. Different isomeric forms of ethanol are considered. Attention is also devoted to the spectral shift of the characteristic pi -> pi* transition of phenol. Using TDHF, CIS, CIS(D) and TDB3LYP in aug-cc-pVDZ basis set, all results agree that a red shift is obtained when phenol is the hydrogen donor and a blue shift is obtained in the opposite case. These results are used to rationalize the red shift observed for phenol in liquid ethanol. (C) 2010 Elsevier B.V. All rights reserved.
dc.languageeng
dc.publisherELSEVIER SCIENCE BV
dc.relationChemical Physics Letters
dc.rightsCopyright ELSEVIER SCIENCE BV
dc.rightsrestrictedAccess
dc.titleCharacterization and spectroscopic analysis of phenol-ethanol hydrogen bonded clusters
dc.typeArtículos de revistas


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