Abstract
Density functional theory (DFT) has been employed in a detailed conformational study of a bent-core mesogen (A131), in order to shed light on its uniaxial-biaxial nematic phase transition, questioned recently in the literature. Two distinct computed structural groups, namely the Banana-shaped (BS) and the Hockey Stick-shaped (HSS) forms, were found to give different theoretical infrared spectra and magnetic susceptibility tensors, suitable to potentially distinguish between the two nematic phases. GIAO-DFT chemical shielding tensors (CSTs) of the aromatic carbons, found in agreement with those experimentally measured by the 2D-NMR SUPER technique, were used to provide new structural and local orientational order parameters of A131.
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