Deuterium and carbon-13 NMR study of a banana mesogen: Molecular structure and order

Ronald Y. Dong, K. Fodor-Csorba, J. Xu, V. Domenici, G. Prampolini, C. A. Veracini

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

The orientational order and the molecular structure of the banana mesogen 4-chloro-1,3-phenylene bis{4,4′-(11-undecenyloxy)benzoyloxy}benzoate have been studied in its nematic phase by means of 2H and 13C NMR. A detailed discussion of orientational order parameters for either the entire molecular core or the selectively deuterated fragments, and geometrical features concerning the rigid core of the molecule is given. In particular, the angles θi between the para axis of the aromatic ring and the long molecular axis for each lateral wing are estimated. Quantum chemical calculations on the rigid core made by the central five aromatic rings, employing the B3LYP density functional method, support the molecular structure derived from the NMR results. This study shows how important is the comparison between 2H and 13C NMR to better understand the real structure of banana-shaped compounds in their mesophases and further sheds light on the open question about chirality or achirality of banana molecules.

Original languageEnglish
Pages (from-to)7694-7701
Number of pages8
JournalJournal of Physical Chemistry B
Volume108
Issue number23
DOIs
Publication statusPublished - Jun 10 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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