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Molecular order of topologically variant flexible mesogens by 13C nuclear magnetic resonance

Reddy, MG and Lobo, NP and Ramanathan, KV and Narasimhaswamy, T (2020) Molecular order of topologically variant flexible mesogens by 13C nuclear magnetic resonance. In: Langmuir, 36 (42). pp. 12620-12631.

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Official URL: https://doi.org/10.1021/acs.langmuir.0c02182


13C nuclear magnetic resonance investigations in the nematic phase of mesogens comprising a rod-like core with three phenyl rings connected to a fourth phenyl ring via a flexible spacer are reported. The molecules are abbreviated as monomer, dimer, and trimer as they comprised one, two, and three pairs of core and spacer combinations linked to ring IV, respectively. Hot-stage optical polarizing microscopy and differential scanning calorimetry studies confirmed that all of them exhibit an enantiotropic nematic phase with additional monotropic or enantiotropic smectic mesophases. Large values of 13C-1H dipolar couplings of the order of 11 kHz are observed for all the cases for the terminal carbon C1 of the core unit. These high values indicated that the corresponding CH vector is collinear with the long axis of the molecule, which itself is aligned parallel to the magnetic field. In contrast, the terminal carbon of the ring IV (C19/C17) exhibits a relatively smaller value in the range of 2.0-2.5 kHz, reflecting the divergent local dynamics at different sections of the mesogens. The orientational order parameters of the phenyl rings computed from the 13C-1H dipolar couplings have been used to obtain the conformation of the mesogens in the nematic phase. It is concluded that the dimer and trimer exhibit C2 and C3 symmetry with the ring IV connected by spacers tilted away from the symmetry axis by 35.9 and 90° for the two cases, respectively. This leads to the interesting tripod-like molecular shape for the trimer in the nematic phase rather than the planar representation of the λ shape. © 2020 American Chemical Society.

Item Type: Journal Article
Publication: Langmuir
Publisher: American Chemical Society
Additional Information: The copyright for this article belongs to American Chemical Society.
Keywords: Carbon; Differential scanning calorimetry; Magnetism; Molecules; Nuclear magnetic resonance; Shims, Dipolar couplings; Enantiotropic nematic phase; Flexible spacer; Molecular ordering; Molecular shapes; Optical polarizing microscopy; Orientational order parameters; Smectic mesophases, Dimers
Department/Centre: Division of Chemical Sciences > NMR Research Centre (Formerly Sophisticated Instruments Facility)
Date Deposited: 11 Feb 2023 03:02
Last Modified: 11 Feb 2023 03:02
URI: https://eprints.iisc.ac.in/id/eprint/80177

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