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Title: Crystal Packing of Long-chain Aliphatic Molecules: A Continuous Symmetry Measures Approach
Other Titles: Empaquetament cristal·lí de compostos amb cadenes alifàtiques llargues: una aproximació mitjançant mesures contínues de simetria
Author: Sánchez Muñoz, Laura
Director/Tutor: Alemany i Cahner, Pere
Keywords: Cristal·lografia
Estructura molecular
Treballs de fi de grau
Molecular structure
Bachelor's theses
Issue Date: Jan-2021
Abstract: Bulk 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 transitions
Note: Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2021, Tutor:Pere Alemany Cahner
Appears in Collections:Treballs Finals de Grau (TFG) - Química

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