| Molecular modeling of two-photon absorption and third-order nonlinearities of polymethine dyes for all-optical switching. | |
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MedLine Citation:
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PMID: 22527274 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Stimulated by a recent experimental report [Hales JM et al. (2010) Science 327:1485-1488], two-photon absorption and third-order optical nonlinearities of selenopyrylium- and bis(dioxaborine)-terminated polymethine dyes (called SE-7C and DOB-9C) used for all-optical switching were investigated theoretically with time-dependent DFT (TD-DFT) and response theory as well as visualized real-space analysis. The calculated results for the first hyperpolarizability and second hyperpolarizability demonstrated that the two molecules both have large third-order optical nonlinearities. Using real-space analysis, we were able to visually determine that in the one-photon absorption (OPA) process, the first singlet excited state of SE-7C and DOB-9C is an intramolecular charge transfer (ICT) excited state with strong absorption, while the second excited state of these dyes (also termed the "ICT state") shows weak absorption. However, in the two-photon absorption (TPA) process, a larger TPA absorption cross-section was predicted for the second excited state. In this paper, we describe the properties of the S2 excited state, incorporating charge transfer and the transition moment, via real-space analysis, which was very important for understanding the TPA characteristics of the S(2) state. |
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Authors:
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Yuanzuo Li; Ying Shi; Maodu Chen; Yongqing Li; Runzhou Su; Meiyu Zhao; Fengcai Ma |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2012-04-24 |
Journal Detail:
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Title: Journal of molecular modeling Volume: 18 ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2012 Sep |
Date Detail:
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Created Date: 2012-08-29 Completed Date: 2013-01-14 Revised Date: 2013-03-15 |
Medline Journal Info:
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Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: Germany |
Other Details:
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Languages: eng Pagination: 4141-9 Citation Subset: IM |
Affiliation:
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College of Science, Northeast Forestry University, Harbin, 150040, People's Republic of China. yuanzuo.li@yahoo.com.cn |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Absorption Coloring Agents / chemistry* Electrons Indoles / chemistry* Models, Molecular* Molecular Conformation Nonlinear Dynamics* Photons* |
| Chemical | |
Reg. No./Substance:
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0/Coloring Agents; 0/Indoles; 6441-84-5/VPM chloride |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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