Interpretation of Carbonyl Band Splitting Phenomenon of a Novel Thermotropic Liquid Crystalline Polymer without Conventional Mesogens: Combination Method of Spectral Analysis and Molecular Simulation
作者： Shengtong Sun , Hui Tang , Peiyi Wu
DOI: 10.1021/JP908951C
关键词:
摘要: A combination method of spectral analysis and molecular simulation was employed to interpret the carbonyl band splitting phenomenon poly[di(butyl)vinylterephthalate] (PDBVT), a novel thermotropic liquid crystalline polymer, which can self-assembly into two-dimensional hexagonal, columnar (2D ΦH) phase without conventional mesogens. Two-dimensional correlation infrared spectroscopy results PDBVT during heating showed four bands at 1707, 1712, 1731, 1741 cm−1. Accordingly, conformers were classified on basis carbonyls rotating in π-electron resonance system. Detailed comparison dynamics (MD) for carried out make clear assignment different conformers. The internal nature be concluded that rotation 2-position (close backbone) phenylenes would take place, along with formation 2D ΦH phase. Meanwhile, co...
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