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Optically active polyaniline film based on cellulose nanocrystals
摘要： Chiral transfer from cellulose nanocrystals (CNCs) chiral nematic liquid crystal to polyaniline (PANI) is successfully achieved through co-assembly method for the first time, affording the PANI film based on CNCs optical activity. Meanwhile, the CNCs/PANI composite film displays notable Cotton effect ascribed to the polaron band transitions of PANI in circular dichroism (CD) spectrum. Hydrogen bond and electrostatic attraction favor the combination of two molecular chains in the mixed aqueous suspension and will lead to the chiral assembly of the PANI in the host chiral nematic film. However, the CD signal disappears when cholesteric phase collapse by acid protonation, and which demonstrates the chiral nematic ordering of the CNCs is essential to the chiral transfer. With the assistance of CNCs, PANI chains form a helically stacked structure. Thus, the optical activity of PANI originates from its long range organization.
关键词： co-assembly,chiral transfer,polaron transition,optical activity,Cotton effect
更新于2025-09-23 15:23:52
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<i>l</i> -Stercobilin-HCl and <i>d</i> -Urobilin-HCl. Analysis of Their Chiroptical and Conformational Properties by VCD, ECD, CPL Experiments and MD, DFT Calculations
摘要： Vibrational circular dichroism (VCD) and IR spectra of dichloromethane solutions of l-stercobilin and d-urobilin hydrochlorides have been recorded in the mid-IR region. The spectra are best interpreted by combining molecular dynamics (MD) calculations and DFT calculations within the QM/MM ONIOM-type framework, and the combined predicted results are better and more informative than the more standard analysis provided by DFT calculations. The same approach also sheds light on the Cotton effect sign inversion of room temperature versus low temperature electronic CD (ECD) spectra of the same compounds in methanol-glycerol solution. Finally, circularly polarized luminescence (CPL) spectra for l-stercobilin in chloroform solution provide information on the excited state geometry of this molecule.
关键词： Vibrational circular dichroism,electronic CD,molecular dynamics,IR spectra,QM/MM ONIOM-type framework,Cotton effect,circularly polarized luminescence,DFT calculations
更新于2025-09-23 15:21:21