Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/27649
DC FieldValueLanguage
dc.contributor.authorRosado, Mário T. S.-
dc.contributor.authorMaria, Teresa M. R.-
dc.contributor.authorCastro, Ricardo A. E.-
dc.contributor.authorCanotilho, João-
dc.contributor.authorSilva, Manuela Ramos-
dc.contributor.authorEusébio, M. Ermelinda S.-
dc.date.accessioned2014-11-17T11:34:46Z-
dc.date.available2014-11-17T11:34:46Z-
dc.date.issued2014-10-
dc.identifier.citationROSADO, Mário T. S. [et al.] - Molecular structure and polymorphism of a cyclohexanediol: trans-1,4-cyclohexanedimethanol. "CrystEngComm". ISSN 1466-8033. (2014)por
dc.identifier.issn1466-8033-
dc.identifier.urihttp://hdl.handle.net/10316/27649-
dc.description.abstractThis study aims to investigate the molecular structure and polymorphism of trans-1,4-cyclohexanedimethanol, including the bi-axial/bi-equatorial equilibrium and the nature of the intermolecular H-bond networks in condensed phases created by the hydroxyl group torsions. The full conformational space of the single molecule was explored by MP2 calculations, showing that the optimized bi-equatorial conformers have similar stability and the bi-axial ones have much higher energies. The hydroxymethyl substituents have preference for gauche/anti or gauche+/gauche− conformations. Polymorphic forms were generated by crystallization from solutions and by cooling the melt, which were characterized by a combination of techniques: DSC, PLTM and XRD. Two polymorphs were isolated and their crystal structures were solved by direct methods based on single-crystal X-ray analysis. Both were found to contain two of the most stable conformers found in the computational calculations. The influence of H-bonding in the polymorphic structures was verified by analysis of the structural differences between the geometries present in the polymorphs determined by XRD and their single molecule counterparts resulting from the theoretical calculations. The bi-axial conformations are destabilized over the bi-equatorial ones in isolated and crystalline forms of trans-1,4-cyclohexanedimethanol.por
dc.language.isoengpor
dc.publisherRoyal Society of Chemistrypor
dc.rightsopenAccesspor
dc.titleMolecular structure and polymorphism of a cyclohexanediol: trans-1,4-cyclohexanedimethanolpor
dc.typearticlepor
degois.publication.titleCrystEngCommpor
dc.relation.publisherversionhttp://pubs.rsc.org/en/Content/ArticleLanding/2014/CE/C4CE01211A#!divAbstractpor
dc.peerreviewedYespor
dc.identifier.doi10.1039/c4ce01211a-
item.grantfulltextopen-
item.languageiso639-1en-
item.fulltextCom Texto completo-
Appears in Collections:I&D CEFarmacêuticos - Artigos em Revistas Internacionais
FFUC- Artigos em Revistas Internacionais
I&D CEMDRX - Artigos em Revistas Internacionais
I&D CQC - Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
Molecular structure and polymorphism.pdf3.81 MBAdobe PDFView/Open
Show simple item record

SCOPUSTM   
Citations

2
checked on Jun 25, 2019

WEB OF SCIENCETM
Citations

2
checked on Jun 25, 2019

Page view(s) 50

375
checked on Sep 11, 2019

Download(s) 50

177
checked on Sep 11, 2019

Google ScholarTM

Check

Altmetric

Dimensions


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