Change search
ReferencesLink to record
Permanent link

Direct link
The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
Show others and affiliations
2012 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 116, no 28, 8169-8181 p.Article in journal (Refereed) Published
Abstract [en]

Solvent effects on the one- and two-photon absorption (IPA and 2PA) of disperse orange 3 (DO3) in dimethyl sulfoxide (DMSO) are studied using a discrete polarizable embedding (PE) response theory. The scheme comprises a quantum region containing the chromophore and an atomically granulated classical region for the solvent accounting for full interactions within and between the two regions. Either classical molecular dynamics (MD) or hybrid Car-Parrinello (CP) quantum/classical (QM/MM) molecular dynamics simulations are employed to describe the solvation of DO3 in DMSO, allowing for an analysis of the effect of the intermolecular short-range repulsion, long-range attraction, and electrostatic interactions on the conformational changes of the chromophore and also the effect of the solute-solvent polarization. PE linear response calculations are performed to verify the character, solvatochromic shift, and overlap of the two lowest energy transitions responsible for the linear absorption spectrum of DO3 in DMSO in the visible spectral region. Results of the PE linear and quadratic response calculations, performed using uncorrelated solute-solvent configurations sampled from either the classical or hybrid CP QM/MM MD simulations, are used to estimate the width of the line shape function of the two electronic lowest energy excited states, which allow a prediction of the 2PA cross-sections without the use of empirical parameters. Appropriate exchange-correlation functionals have been employed in order to describe the charge-transfer process following the electronic transitions of the chromophore in solution.

Place, publisher, year, edition, pages
2012. Vol. 116, no 28, 8169-8181 p.
Keyword [en]
Absorption spectroscopy, Dimethyl sulfoxide, Light absorption, Luminescence of organic solids, Molecular dynamics, Organic solvents, Solvents, Two photon processes
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-100785DOI: 10.1021/jp3032034ISI: 000306503000019ScopusID: 2-s2.0-84864050473OAI: diva2:545128
Swedish Research CouncilSwedish e‐Science Research Center

QC 20120817

Available from: 2012-08-17 Created: 2012-08-17 Last updated: 2013-04-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Natarajan Arul, MuruganRinkevicius, ZilvinasÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Journal of Physical Chemistry B
Physical SciencesChemical Sciences

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: 15 hits
ReferencesLink to record
Permanent link

Direct link