Theoretical Study on Styrenes Planarity: Styrene and p-Hydroxi-Styrene
Abstract:With a great deal of future promise for potential applications as high-performance materials and maybe to become the most versatile industrial advanced materials, polymer nanocomposites are a important new class of materials. It is well known that small changes in the structure of the monomer present great affect in the proprieties of the corresponding polymer, so the correct description of the monomer structure plays an important role in the planning of a polymer nanocomposite. We focus our attention on styrene the monomer of polystyrene. Styrene's physical–chemical properties are the subject of many theoretical and experimental papers, as is the question of its possible planarity. In this paper we present a conformational study of the styrene and p-hydroxy-styrene molecules using higher level theory calculations. A thorough discussion of the influence of p-hydroxyl substituent on the results is provided, as well as a comparison between all the theories employed. Our outcomes show that the Coupled Cluster theory is the best choice to obtain accurate energy and geometry calculations on styrene and p-hydroxy-styrene molecules. The presence of the p-hydroxyl substituent stabilizes the coplanar form of the styrene molecule, but not enough to make it planar. We verified that the conversion from minimum energy structures of styrene and p-hydroxy-styrene molecules to the planar form is practically free. Calculations at CCSD(T)/cc-pVDZ//CCSD/cc-pVDZ and MP4(SDQ)/cc-pVTZ//CCSD/cc-pVDZ levels were able to adequately reproduce the experimental value of the energy barrier to conversion between the minimum and maximum energy structure of styrene molecule.
Document Type: Research Article
Publication date: December 1, 2010
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