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• W2023720872 endingPage "10400" @default.
• W2023720872 startingPage "10391" @default.
• W2023720872 abstract "In this work, we report a detailed investigation on both the conformational and the orientational ordering properties of a ferroelectric liquid crystal mesogen, namely, M10/**, through the combination of high resolution solid state 13C NMR and density functional theory (DFT) computational methods. The trends of the observed 13C chemical shift in the blue, cholesteric, and ferroelectric SmC* phases of M10/** were analyzed in terms of conformational changes occurring in the flexible parts of the molecule. In particular, we focused on the aliphatic alpha methylenoxy carbons because of their high sensitivity to mesophase environment, as evidenced by experimental 13C chemical shift anisotropy (CSA). DFT computation of the chemical shift tensors as a function of geometrical parameters, such as dihedral angles, put in evidence significant changes in the average conformation at the mesophase transitions. The conformations predicted by DFT have been validated by comparing the calculated 13C chemical shifts with those experimentally observed for the alkoxylic carbons, whose relative orientation plays a key role in establishing the overall conformation of the molecule in each liquid crystalline phase. Furthermore, the orientational order parameters of the relevant flexible fragments were calculated and found to be in good agreement with those characterizing similar systems, thus validating our approach." @default.
• W2023720872 created "2016-06-24" @default.
• W2023720872 creator A5015701895 @default.
• W2023720872 creator A5091236017 @default.
• W2023720872 date "2010-07-26" @default.
• W2023720872 modified "2023-09-27" @default.
• W2023720872 title "Conformational Changes at Mesophase Transitions in a Ferroelectric Liquid Crystal by Comparative DFT Computational and ¹³C NMR Study" @default.
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• W2023720872 doi "https://doi.org/10.1021/jp105095m" @default.
• W2023720872 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20701374" @default.
• W2023720872 hasPublicationYear "2010" @default.
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