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Theoretical studies on nonlinear optical properties of two newly synthesized compounds: PVPHC and DPVPA
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
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2004 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 394, no 03-jan, 176-181 p.Article in journal (Refereed) Published
Abstract [en]

The nonlinear optical properties of two newly synthesized molecules 9-(4-{2-[4-(2-pyridin-4-yl-vinyl)-phenyl]-vinyl}-phenyl)-9H-carbazole (PVPHC) and diphenyl-(4-{2-[4-(2-pyridin-4-yl-vinyl)-phenyl]-vinyl}-phenyl)-amine (DPVPA) have been studied using hybrid density functional theory at B3LYP level. A few-state model, as well as response theory, have been employed to calculate their two-photon absorption cross-sections. The theoretical results are in good agreement with the experimental measurements available. It is found that the maximal two-photon absorption cross-sections of these compounds can be well described by a three-state model and both compounds have large two-photon absorption cross-section in optical regime. Strong charge-transfer process upon excitation has been revealed, indicating that these two compounds are good candidates as two-photon polymerization initiators.

Place, publisher, year, edition, pages
2004. Vol. 394, no 03-jan, 176-181 p.
Keyword [en]
absorption cross-sections, 2-photon absorption, multibranched structures, chromophores, molecules
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-23643DOI: 10.1016/j.cplett.2004.07.003ISI: 000223241800034ScopusID: 2-s2.0-3843114652OAI: diva2:342342
QC 20100525 QC 20110927Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-09-27Bibliographically approved

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Wang, ChuankuiLuo, Yi
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