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Can octupolar molecules be poled by an external electric field?
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0001-8198-9284
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-1763-9383
2005 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 109, no 35, 16730-16735 p.Article in journal (Refereed) Published
Abstract [en]

Octupolar molecules are generally believed to be of potential use in developing nonlinear optical materials owing to the fact that they do not easily form molecular aggregates. This is often put against the conjectured drawback that electric fields have no poling, or ordering, effect for this class of molecules because of the lack of a permanent ground state dipole moment. In this paper, we analyze this notion in some detail and present results from molecular dynamics computer simulations of an ensemble of a prototypical octupolar molecule, the 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) molecule, dissolved in chloroform. It is found that TATB molecules indeed show rather significant dipole moments in solutions because of the dual action of the thermal motions of the atoms and the strong intermolecular interactions. Applied electric fields accordingly show significant effects on the orientations of the molecular dipole moments. We also find that TATB molecules can aggregate because of the strong hydrogen-bonding interactions between the molecules, though they lack a static permanent dipole moment. Thus, the simulation results for TATB molecules in solution present us with a totally different notion about the collective properties of octupolar molecules. Taking account of quantum chemistry results, we found that the collective molecular nonlinear optical (NLO) properties are enhanced after the onset of the electric field, showing significant anisotropic characteristics.

Place, publisher, year, edition, pages
2005. Vol. 109, no 35, 16730-16735 p.
Keyword [en]
nonlinear-optical-properties, hyper-rayleigh scattering, chromophore design, polymer, model, dipolar, systems, media, films
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-15019DOI: 10.1021/jp051367tISI: 000231687400026ScopusID: 2-s2.0-25444533115OAI: diva2:333060
QC 20100525 QC 20120229Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2012-02-29Bibliographically approved

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Tu, YaoquanLuo, YiÅgren, Hans
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