Change search
ReferencesLink to record
Permanent link

Direct link
Effects of Co-existing Isomers on Two-PhotonAbsorption of Organic Molecules in Solutions
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2010 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 114, no 41, 13167-13172 p.Article in journal (Refereed) Published
Abstract [en]

Isomer-dependent two-photon absorption spectra Of organic molecules in solutions have been identified by time-dependent density functional theory calculations. Experimentally observed enhancements in two-photon absorptions of V-shaped hydroxypyrimidine derivatives are not due to the formation of molecular chillers but to mainly the co-occurrence of geometrical isomers. Solvent effects on both one- and two-photon absorption spectra have been carefully examined by using a supermolecular approach in combination with a polarizable continuum model. Special attention has been paid to understand the effects of hydrogen bonds on electronic structure and absorption spectra of these chromophores. Our calculated results are very helpful for understanding the corresponding experimental observations.

Place, publisher, year, edition, pages
2010. Vol. 114, no 41, 13167-13172 p.
URN: urn:nbn:se:kth:diva-13830DOI: 10.1021/jp103527qISI: 000282855100018ScopusID: 2-s2.0-77958064867OAI: diva2:327655
Uppdaterad från submitted till published 20101123 QC20100630Available from: 2010-06-30 Created: 2010-06-30 Last updated: 2010-11-23Bibliographically 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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Zhao, KeYi, Luo
By organisation
Theoretical Chemistry
In the same journal
Journal of Physical Chemistry B

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 34 hits
ReferencesLink to record
Permanent link

Direct link