title: Conformational distribution of a ferroelectric liquid crystal revealed using fingerprint vibrational spectroscopy and the density functional theory.
abstract: The authors have investigated the conformational structure of the ferroelectric liquid crystal compound 4-3-methyl-2-chloropentanoyloxy-4"-hexyloxy-biphenyl also known under the abbreviations 3M2CPHOB and C6 using vibrational (IR and Raman) spectroscopy. The measured spectra exhibit two bands corresponding to the C=O stretching vibration that are separated by 20 cm(-1). In contrast, the molecular structure comprises only one such group. They assigned the two bands to different conformers that coexist in a temperature range between 25 and 65 degrees C covering the entire mesophase of this material. This assignment is strongly confirmed by calculated vibrational spectra based on the density functional theory.
authors.affiliation: Institute of Physical and Theoretical Chemistry, University of Tübingen, 72076 Tübingen, Germany.
authors.forename: R
authors.initials: R
authors.lastname: Korlacki
authors.forename: M
authors.initials: M
authors.lastname: Steiner
authors.forename: A J
authors.initials: AJ
authors.lastname: Meixner
authors.forename: J K
authors.initials: JK
authors.lastname: Vij
authors.forename: M
authors.initials: M
authors.lastname: Hird
authors.forename: J W
authors.initials: JW
authors.lastname: Goodby