Skip to main content

Research Repository

Advanced Search

Proton and Deuterium NMR study of the CBC9CB Dimer System

Carvalho, José; Cruz, Carlos; Figueirinhas, João L.; Tamba, Maria-Gabriela; Kohlmeier, Alexandra; Mehl, Georg H.


José Carvalho

Carlos Cruz

João L. Figueirinhas

Maria-Gabriela Tamba

Alexandra Kohlmeier



Using proton and deuterium NMR spectroscopy , this work provides a description of the molecular order of the mesogenic grops in both the Ntb and the classical nematic phase (N), of the liquid crystal dimer CB-C9CB. The proton NMR data were collected at high field (7T) with the nematic domains aligned in the field. Deuterium NMR data obtained from aligned samples at 11.7 Tesla published by Hoffmann A. et al Soft Matter 2015, 11, 850 were also considered in this study. Using first order perturbation theory, we carry out detailed simulations of the proton spectra of the terminal mesogenic groups along with the quadrupolar splitting form the CD in the first chain positions, which allow for the determination of the Saupe order tensor for the mesogenic groups. We show that the main mechanism which induces the change of the 1H NMR spectrum and the qudrupolar splitting at the N-Ntb phase transition is the change in the orientation of the most ordered molecular frame (eigenframe of the Saupe tensor) along with the onset of the molecular biaxiality parameter, D. The orientation change is associated with the chiral symmetry breaking at the N-Ntb phase transition.


Carvalho, J., Cruz, C., Figueirinhas, J. L., Tamba, M., Kohlmeier, A., & Mehl, G. H. (2019). Proton and Deuterium NMR study of the CBC9CB Dimer System. Journal of Physical Chemistry B, 123(6), 1442-1451.

Journal Article Type Article
Acceptance Date Jan 10, 2019
Online Publication Date Jan 16, 2019
Publication Date Jan 16, 2019
Deposit Date Jan 28, 2019
Publicly Available Date Jan 17, 2020
Journal The Journal of Physical Chemistry B
Print ISSN 1520-6106
Electronic ISSN 1520-5207
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 123
Issue 6
Pages 1442-1451
Keywords Physical and Theoretical Chemistry; Materials Chemistry; Surfaces, Coatings and Films
Public URL
Publisher URL


Article (2.2 Mb)

Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in
Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher.
To access the final edited and published work see

You might also like

Downloadable Citations