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Kolekcje
Inne
Structure and polarized IR spectra of 4-isothiocyanatophenyl 4-heptylbenzoate (7TPB).
Autorzy
Rok wydania
2008
Czasopismo
Numer woluminu
354
Strony
186-195
DOI
10.1016/j.chemphys.2008.10.024
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Single crystals of liquid crystalline 4-isothiocyanatophenyl 4-heptylobenzoate (7TPB) were grown and the X-ray crystal and molecular structures were determined. The polarized IR spectra were measured over a wide temperature range, passing from the isotropic liquid to the crystalline state, and compared with calculated spectra. The band assigned to ν(NCS) vibrations, which undergoes a spectacular blue-shift when going from isotropic to ordered states, appeared to be the most characteristic. Calculations show that the about 50 cm−1 shift should be ascribed to the formation of dimeric core-to-core antiparallel species. Analysis of the orientation of the molecules between the KRS-5 windows was performed based on the dichroic ratio in polarized IR radiation for various modes with parallel and perpendicular directions of the transition dipole moment vectors against the long axis of the molecule.
Słowa kluczowe
Isothiocyanatophenyl benzoate (7TPB), Liquid crystal, X-ray diffraction, Polarized IR spectra, DFT calculations
Adres publiczny
https://doi.org/10.1016/j.chemphys.2008.10.024
Strona internetowa wydawcy
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