DFT and MD studies on the influence of the orientation of ester linkage groups in banana-shaped mesogens

Physical Chemistry Chemical Physics : PCCP
S Ananda Rama KrishnanRudolf Friedemann

Abstract

The influence of the direction of ester linkage groups on the structural and electronic properties of five-ring banana-shaped molecules with a central 1,3-phenylene unit has been investigated including hexyloxy and dodecyloxy terminal chains. DFT studies on the B3LYP/6-31G(d) level were performed on the conformational behaviour of the ten isomers in a systematic way. The one- and two-fold potential energy scans show that the flexibility of the wings significantly depends on the orientation of the carboxyl linkage groups. Moreover, the different directions of the carboxyl groups between the aromatic rings cause remarkable changes on the dipole moment and its components of the molecules. These findings are supported by investigations on the global charge pattern of the molecules calculated from electrostatic potential group charges. The bending angle alpha obtained from a simple model for the five-ring bent-core molecules is a characteristic structural parameter which can be correlated with experimental findings. Calculations on the bent-core molecules in an external electric dipole field related to the direction of their polar axis show remarkable effects with respect to the flexibility and polarity of the isomers. First molecul...Continue Reading

References

Aug 30, 2003·Science·D A ColemanN A Clark

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Citations

Jun 5, 2007·Journal of Molecular Modeling·Ananda Rama Krishnan SelvarajRudolf Friedemann
Sep 10, 2011·Journal of Molecular Modeling·Ananda Rama Krishnan Selvaraj, Shuji Hayase
Nov 1, 2012·The Journal of Physical Chemistry. a·Ananda Rama Krishnan SelvarajHans Ågren
Apr 15, 2010·Chemical Communications : Chem Comm·Christina KeithCarsten Tschierske
Feb 13, 2013·Beilstein Journal of Organic Chemistry·Kalpana UpadhyayaRao V S Nandiraju
Mar 28, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·Nathan DuffDaniel J Lacks
Sep 4, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Ignacio GinerFélix M Royo
Oct 18, 2006·Langmuir : the ACS Journal of Surfaces and Colloids·Nathan DuffDaniel J Lacks

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