Steric and electronic situation in the 4-X-4'-[(4''-Y-phenyl)ethynyl]biphenyl homologous series: a joint theoretical and spectroscopic study

The Journal of Physical Chemistry. a
Pedro D OrtizPedro J Ortiz

Abstract

In this work we have studied the rotational barriers, the polarization of the acetylenic triple bond, and the molecular dipole moments in the 4-X-4'-[(4''-Y-phenyl)ethynyl]biphenyl homologous series using the density functional theory (DFT) and 1D/2D NMR spectroscopy. This series of compounds constitutes an effective base for the acquisition of liquid crystals. The equilibrium angle (theta(eq)) and the torsional barriers DeltaE(0 degrees) and DeltaE(90 degrees) are not very sensitive to the substituent effects. We have found evidence for the similarity in the pi-conjugation of the Y-substituted and X,Y-disubstituted compounds, the latter with mesomorphic properties, by means of the graphic analysis of the relationship between the molecular dipolar moment mu(D) and the difference between the (13)C NMR chemical shifts of the acetylenic carbon atoms (Deltadelta(CI[triple bond]CII) [ppm]). The obtained results contribute to a better understanding of the structure-activity relationship for potential liquid crystalline systems.

References

Jan 5, 2002·Chemical Reviews·Kunihiro Ichimura
Feb 19, 2002·Chemical Reviews·E. E. Burnell, C. A. de Lange
May 13, 2003·Chemistry : a European Journal·Chérif F MattaRichard F W Bader
Jan 13, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jan P F Lagerwall, Frank Giesselmann
Mar 11, 2006·Chemistry : a European Journal·Jordi PoaterF Matthias Bickelhaupt
Oct 11, 2007·Physical Chemistry Chemical Physics : PCCP·Juha Vaara
Nov 4, 2008·The Journal of Physical Chemistry. B·Philippe d'AntuonoJan M Gelan
Nov 6, 2009·Physical Chemistry Chemical Physics : PCCP·James A Platts, Konstantinos Gkionis
Sep 9, 2008·Journal of Chemical Theory and Computation·Mikael P Johansson, Jeppe Olsen
Jul 1, 2006·Journal of Chemical Theory and Computation·Keith W WiitalaChristopher J Cramer

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Citations

Nov 28, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·Christian HonackerWerner Uhl
Dec 19, 2014·Chemistry : a European Journal·Werner UhlErnst-Ulrich Würthwein
Apr 29, 2015·Magnetic Resonance in Chemistry : MRC·Pedro D OrtizPedro J Ortiz
Jan 8, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Miguel A EsteruelasMarta Valencia

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