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Polymorphism in 2-X-Adamantane Derivatives (X = Cl, Br)
dc.contributor.author | Negrier, Philippe |
dc.contributor.author | Barrio Casado, María del |
dc.contributor.author | Tamarit Mur, José Luis |
dc.contributor.author | Mondieig, Denise |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear |
dc.date.accessioned | 2014-11-11T11:59:26Z |
dc.date.created | 2014-08-14 |
dc.date.issued | 2014-08-14 |
dc.identifier.citation | Negrier, P. [et al.]. Polymorphism in 2-X-Adamantane Derivatives (X = Cl, Br). "Journal of physical chemistry B", 14 Agost 2014, vol. 118, núm. 32, p. 9595-9603. |
dc.identifier.issn | 1520-6106 |
dc.identifier.uri | http://hdl.handle.net/2117/24675 |
dc.description.abstract | The polymorphism of two 2-X-adamantane derivatives, X = Cl, X = Br, has been studied by X-ray powder diffraction and normal- and high-pressure (up to 300 MPa) differential scanning calorimetry. 2-Br-adamantane displays a low-temperature orthorhombic phase (space group P2(1)2(1)2(1), Z = 4) and a high-temperature plastic phase (Fm (3) over barm, Z = 4) from 277.9 +/- 1.0 K to the melting point at 413.4 +/- 1.0 K. 2-Cl-adamantane presents a richer polymorphic behavior through the temperature range studied. At low temperature it displays a triclinic phase (P (1) over bar, Z = 2), which transforms to a monoclinic phase (C2/c, Z = 8) at 224.4 +/- 1.0 K, both phases being ordered. Two high-temperature orientationally disordered are found for this compound, one hexagonal (P6(3)/mcm, Z = 6) at ca. 241 K and the highest one, cubic (Fm (3) over barm, Z = 4), being stable from 244 +/- 1.0 K up to the melting point at 467.5 +/- 1.0 K. No additional phase appears due to the increase in pressure within the studied range. The intermolecular interactions are found to be weak, especially for the 2-Br-adamantane compound for which the Br center dot center dot center dot Br as well as C-Br center dot center dot center dot H distances are larger than the addition of the van der Waals radii, thus confirming the availability of this compound for building up diamondoid blocks. |
dc.format.extent | 9 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química::Química física |
dc.subject.lcsh | Chemistry, Physical and theorica |
dc.title | Polymorphism in 2-X-Adamantane Derivatives (X = Cl, Br) |
dc.type | Article |
dc.subject.lemac | Fisicoquímica |
dc.contributor.group | Universitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials |
dc.identifier.doi | 10.1021/jp505280d |
dc.relation.publisherversion | http://pubs.acs.org/doi/pdf/10.1021/jp505280d |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 15142176 |
dc.description.version | Postprint (published version) |
dc.date.lift | 10000-01-01 |
local.citation.author | Negrier, P.; Del Barrio, M.; Tamarit, J. Ll.; Mondieig, D. |
local.citation.publicationName | Journal of physical chemistry B |
local.citation.volume | 118 |
local.citation.number | 32 |
local.citation.startingPage | 9595 |
local.citation.endingPage | 9603 |
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