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Theoretical studies on nonlinear optical properties of two newly synthesized compounds: EPVPC and OPVPC
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
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2005 (English)In: Chinese Physics (Beijing), ISSN 1009-1963, E-ISSN 1741-4199, Vol. 14, no 1, 115-119 p.Article in journal (Refereed) Published
Abstract [en]

The nonlinear optical properties of two newly synthesized molecules 9-Ethyl-3-{2-[4-(2-Pyridin-4-yl-vinyl)-phenyl]vinyl}-9H-carbazole (EPVPC) and 9-Octadecyl-3-{2-[4-(2-Pyridin-4-yl-vinyl)-phenyl]-vinyl}-9H-carbazole (OPVPC) have been studied with hybrid density functional theory (DFT/B3LYP). The generalized few-state model is employed to calculate the two-photon absorption cross sections of the compounds. The theoretical results are in good agreement with the available experimental measurements. It is found that the maximal two-photon absorption (TPA) cross sections of the compounds can be well described by a three-state model. The numerical simulation shows that both compounds have large two-photon absorption (TPA) cross sections and, furthermore, OPVPC displays a little stronger TPA activity than EPVPC in a lower frequency region.

Place, publisher, year, edition, pages
2005. Vol. 14, no 1, 115-119 p.
Keyword [en]
few-state model, two-photon absorption, density-functional theory, absorption cross-sections, 2-photon absorption, multibranched structures, chromophores, molecules, derivatives, acceptor
Identifiers
URN: urn:nbn:se:kth:diva-14472ISI: 000226473900021Scopus ID: 2-s2.0-24144434679OAI: oai:DiVA.org:kth-14472DiVA: diva2:332513
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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