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dc.contributor.advisorAlemany i Cahner, Pere-
dc.contributor.authorSánchez Muñoz, Laura-
dc.descriptionTreballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2021, Tutor:Pere Alemany Cahnerca
dc.description.abstractBulk crystals of normal Alkanes n-CnH2n+2 and Langmuir monolayers of alkane derivates show similar phase diagrams, including rotator phases and the low-temperature herringbone structure. By varying the temperature, the interactions between neighboring chains will be altered due to the increase in atomic movement, thus modifying the structure in which the chains pack. In this project, a study will be carried out to be able to compare the theoretical and experimental packing modes for normal alkanes. To carry out these comparisons we made a search in a crystallographic database (Cambridge Structural Database) for the structures needed to perform a crystallographic analysis as well as some molecular mechanics calculations for ideal infinite aliphatic chains. Once the cell parameters and atomic positions have been obtained for different compounds, a geometric analysis has been made to obtain the packing modes of the alkanes and describe their changes during phase transitionsca
dc.format.extent63 p.-
dc.rightscc-by-nc-nd (c) Sánchez, 2021-
dc.subject.classificationEstructura molecularcat
dc.subject.classificationTreballs de fi de graucat
dc.subject.otherMolecular structureeng
dc.subject.otherBachelor's theses-
dc.titleCrystal Packing of Long-chain Aliphatic Molecules: A Continuous Symmetry Measures Approacheng
dc.title.alternativeEmpaquetament cristal·lí de compostos amb cadenes alifàtiques llargues: una aproximació mitjançant mesures contínues de simetriaca
Appears in Collections:Treballs Finals de Grau (TFG) - Química

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