Excited-State Behavior of ortho-Phenylenes
The excited-state properties of unsubstituted ortho-phenylene oligomers have been studied using TD-DFT. Calculations of vertical transitions at the helical ground-state geometries are in good qualitative agreement with the experimental UV–vis spectra. In the excited state, the spring-like compounds...
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| Veröffentlicht in: | Journal of organic chemistry 2011-11, Vol.76 (21), p.9188-9191 |
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| container_end_page | 9191 |
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| container_issue | 21 |
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| container_title | Journal of organic chemistry |
| container_volume | 76 |
| creator | Hartley, C. Scott |
| description | The excited-state properties of unsubstituted ortho-phenylene oligomers have been studied using TD-DFT. Calculations of vertical transitions at the helical ground-state geometries are in good qualitative agreement with the experimental UV–vis spectra. In the excited state, the spring-like compounds compress; for the longer oligomers, this compression is localized at one end of the oligomer. This behavior explains the unusual experimentally observed hypsochromic shifts in fluorescence spectra with increasing oligomer length. |
| doi_str_mv | 10.1021/jo201842q |
| format | Article |
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Scott</creatorcontrib><title>Excited-State Behavior of ortho-Phenylenes</title><title>Journal of organic chemistry</title><addtitle>J. Org. Chem</addtitle><description>The excited-state properties of unsubstituted ortho-phenylene oligomers have been studied using TD-DFT. Calculations of vertical transitions at the helical ground-state geometries are in good qualitative agreement with the experimental UV–vis spectra. In the excited state, the spring-like compounds compress; for the longer oligomers, this compression is localized at one end of the oligomer. This behavior explains the unusual experimentally observed hypsochromic shifts in fluorescence spectra with increasing oligomer length.</description><subject>Applied sciences</subject><subject>Exact sciences and technology</subject><subject>Organic polymers</subject><subject>Physicochemistry of polymers</subject><subject>Polymers with particular properties</subject><subject>Preparation, kinetics, thermodynamics, mechanism and catalysts</subject><issn>0022-3263</issn><issn>1520-6904</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNpt0E9LwzAYx_EgipvTg29AdhFRqD550qTNUcf8AwMFdy9pmrCOrtmSVty7t7I6PZhLLh9-D3wJOadwSwHp3dIh0DTGzQEZUo4QCQnxIRkCIEYMBRuQkxCW0D3O-TEZIJVJCqkckpvppy4bU0TvjWrM-MEs1Efp_NjZsfPNwkVvC1NvK1ObcEqOrKqCOev_EZk_TueT52j2-vQyuZ9FisVxExVKqpxTmlomYlZw4AIxFamwScISwIQKUxRSW6W4lRpNLjTlErXmLBeGjcjVbnbt3aY1oclWZdCmqlRtXBsyCRSAIo07eb2T2rsQvLHZ2pcr5bcZhew7TLYP09mLfrXNV6bYy58SHbjsgQpaVdarWpfh18UJRUz-OKVDt9_6umvxz8EvLPx0yA</recordid><startdate>20111104</startdate><enddate>20111104</enddate><creator>Hartley, C. 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| ispartof | Journal of organic chemistry, 2011-11, Vol.76 (21), p.9188-9191 |
| issn | 0022-3263 1520-6904 |
| language | eng |
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| source | American Chemical Society Journals |
| subjects | Applied sciences Exact sciences and technology Organic polymers Physicochemistry of polymers Polymers with particular properties Preparation, kinetics, thermodynamics, mechanism and catalysts |
| title | Excited-State Behavior of ortho-Phenylenes |
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