Lattice dynamics and structural instabilities in biphenyl sulfone derivatives

dc.creatorSchneider, J
dc.creatorPanepucci, HC
dc.creatordos Santos, MC
dc.creatorMeriles, CA
dc.creatorNunes, LAO
dc.date1999
dc.dateFEB
dc.date2014-12-02T16:30:45Z
dc.date2015-11-26T17:40:26Z
dc.date2014-12-02T16:30:45Z
dc.date2015-11-26T17:40:26Z
dc.date.accessioned2018-03-29T00:22:07Z
dc.date.available2018-03-29T00:22:07Z
dc.identifierJournal Of The Physical Society Of Japan. Physical Soc Japan, v. 68, n. 2, n. 493, n. 507, 1999.
dc.identifier0031-9015
dc.identifierWOS:000078967400028
dc.identifier10.1143/JPSJ.68.493
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/61204
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/61204
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/61204
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1286726
dc.descriptionBis(4-chlorophenyl)sulfone (BClPS) is one of the few organic molecular solids which exhibits a displacive normal-incommensurate phase transition involving spatial modulations of conformational parameters. In the present work, the room temperature phase of BClPS was taken as a prototype, in order to investigate the structural stability of a group of related solids. Lattice dynamics calculations were performed in order to detect possible soft mode instabilities in the phonon dispersion branches. An atomistic semiempirical approach was adopted in lattice calculations, in addition to a semirigid molecular model considering the possibility of coupling between lattice and low lying internal degrees of freedom. Also, free-molecule equilibrium structure and dynamics calculations were performed using ab initio 3-21G* methods, to evaluate the extent of conformational distortions of the molecule in solid phase. The contribution of the internal potential and the molecular packing on the lattice instability of BClPS and related derivatives are discussed. The results suggest that a possible new group of unstable molecular solids with a common prototype packing at high temperature could be identified, in a situation resembling the A(2)BX(4) family of ionic solids.
dc.description68
dc.description2
dc.description493
dc.description507
dc.languageen
dc.publisherPhysical Soc Japan
dc.publisherTokyo
dc.publisherJapão
dc.relationJournal Of The Physical Society Of Japan
dc.relationJ. Phys. Soc. Jpn.
dc.rightsfechado
dc.sourceWeb of Science
dc.subjectlattice dynamics
dc.subjectsoft-modes
dc.subjectincommensurate phases
dc.subjectmolecular crystals
dc.subjectIncommensurate Phase-transition
dc.subject4,4'-dichlorobiphenyl Sulfone
dc.subjectOrganic-crystals
dc.subjectVibrations
dc.subjectRaman
dc.subjectTransformation
dc.subjectBenzene
dc.subjectSpectra
dc.subjectK2seo4
dc.subjectModel
dc.titleLattice dynamics and structural instabilities in biphenyl sulfone derivatives
dc.typeArtículos de revistas


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