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Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
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2015 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 11, no 9, 4182-4188 p.Article in journal (Refereed) Published
Abstract [en]

We establish the relationships between the metric of charge transfer excitation (Delta r) for the bright pi pi* state and the two-photon absorption probability as well as the first hyperpolarizability for two families of push pull pi-conjugated systems. As previously demonstrated by Guido et al. (J. Chem. Theory Comput. 2013, 9, 3118-3126), Delta r is a measure for the average hole electron distance upon excitation and can be used to discriminate between short- and long-range electronic excitations. We indicate two new benefits from using this metric for the analyses of nonlinear optical properties of push pull systems. First, the two-photon absorption probability and the first hyperpolarizability are found to be interrelated through Delta r; if, beta similar to (Delta r)(k), then roughly, delta(TPA) similar to (Delta r)(k+1). Second, a simple power relation between Delta r and the molecular hyperpolarizabilities of push pull systems offers the possibility of estimating properties for longer molecular chains without performing calculations of high-order response functions explicitly. We further demonstrate how to link the hyperpolarizabilities with the chain length of the push-pull pi-conjugated systems through the metric of charge transfer.

Place, publisher, year, edition, pages
[List, Nanna Holmgaard; Kongsted, Jacob] Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark. [Zalesny, Robert; Bartkowiak, Wojciech] Wroclaw Univ Technol, Fac Chem, Dept Phys & Quantum Chem, PL-50370 Wroclaw, Poland. [Zalesny, Robert] Matej Bel Univ, Fac Nat Sci, Dept Chem, SK-97400 Banska Bystrica, Slovakia. [Murugan, N. Arul; Agren, Hans] Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, SE-10691 Stockholm, Sweden., 2015. Vol. 11, no 9, 4182-4188 p.
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-174233DOI: 10.1021/acs.jctc.5b00538ISI: 000361087600023ScopusID: 2-s2.0-84941309077OAI: diva2:860964

QC 20151014

Available from: 2015-10-14 Created: 2015-10-02 Last updated: 2015-10-15Bibliographically approved

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