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Effects of Structural Fluctuations on Two-Photon Absorption Activity of Interacting Dipolar Chromophores
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
2010 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 114, no 33, 10814-10820 p.Article in journal (Refereed) Published
Abstract [en]

One- and two-photon absorption properties of organic chromophores consisting of interacting dipolar branches have been studied using density functional response theory in combination with molecular dynamics simulation. Effects of dipole interaction on optical absorptions have been examined. The importance of solvent effects on optical properties of charge-transfer states is explored by means of polarizable continuum model. It is found that for the interacting dipolar molecule with flexible conformations in solutions, the structural fluctuations can result in new spectral features or significant broadening of one-photon absorption spectrum. Our study highlights again the usefulness of the combined quantum chemical and molecular dynamics approach for modeling two-photon absorption materials in solutions.

Place, publisher, year, edition, pages
2010. Vol. 114, no 33, 10814-10820 p.
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-26846DOI: 10.1021/jp103791sISI: 000280962100015ScopusID: 2-s2.0-77955893521OAI: diva2:374581
QC 20101206 Uppdaterad från submitted till published.Available from: 2010-12-06 Created: 2010-11-29 Last updated: 2012-03-22Bibliographically approved
In thesis
1. Theoretical study on nonlinearoptical properties of organicchromophores in solutions
Open this publication in new window or tab >>Theoretical study on nonlinearoptical properties of organicchromophores in solutions
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Inter-molecular interactions have significant influences on linear and nonlinear optical properties of molecules including one- and two-photon absorptions, emissions, and various high order nonlinear polarizations. The related investigation has become an active and challenging research area. The theoretical structure-to-property relationship obtained from quantum chemical calculations of single organic conjugated molecules often can not be directly applied to real materials in condensed phases. One has to consider the effect of environment, that is, inter-molecular interactions, where the model systems experience in real experiments or applications. The change of molecular conformations under all kinds of interactions and its effects on linear and nonlinear optical properties are the central issue of this thesis.

Special attentions have been paid to symmetrical diamino substituted distyrylbenzene chromophores with different torsional angles, two dipolar merocyanine dyes of various orientations, two isomers of a V-shaped 2-hydroxypyrimidine derivative and their various dimers, and the structural fluctuations of interacting polar chromophores in solutions. Quantum chemical methods in combination with molecular dynamics simulations have been employed to study molecular conformations and optical properties in solutions, in particular the solvent and aggregation effects on one- and two-photon absorption. More specifically, time-dependent density functional theory has been used for all electronic calculations, while the polarizable continuum model and supermolecule approach have also been employed to take into account solvent effects.

Moreover, the propagation of an ultrashort laser pulse through a one-dimensional asymmetric organic molecular medium which possesses large permanent dipole moments has been simulated by solving full Maxwell-Bloch equations using predictor-corrector finite-difference time-domain method. We have focused on the supercontinuum generation of spectra and the formation of attosecond pulses.

Place, publisher, year, edition, pages
Stockholm: KTH, 2010. 80 p.
Trita-BIO-Report, ISSN 1654-2312 ; 2010:9
two-photon absorption, solvent effects, aggregation effects, molecular dynamics simulation
National Category
Theoretical Chemistry
urn:nbn:se:kth:diva-12748 (URN)978-91-7415-630-0 (ISBN)
Public defence
2010-06-07, FA 31, Roslagstullsbacken 21, Stockholm, 10:00 (English)
QC20100630Available from: 2010-05-12 Created: 2010-05-07 Last updated: 2011-01-21Bibliographically approved

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Zhao, KeLuo, Yi
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