Time dependent DFT investigation of the optical properties of artificial light harvesting special pairs
Computational modeling of selected artificial special pairs has been carried out. The structures chosen are bio-inspired molecular models of the light harvesting system II that have been previously investigated experimentally. Time-dependent density functional theory calculations have been employed...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2016-06, Vol.18 (22), p.15337-15351 |
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description | Computational modeling of selected artificial special pairs has been carried out. The structures chosen are bio-inspired molecular models of the light harvesting system II that have been previously investigated experimentally. Time-dependent density functional theory calculations have been employed to characterize the inter-macrocycle interactions resulting from two zinc porphyrins that are covalently linked with rigid linkers that vary the inter-porphyrin distance and the inter-planar angle in a
C
2v
framework. The effects of varying the linker structure have been explored for electronic states with energies up to and including the Soret-correlated states in the dimer. An expansion of the Gouterman four orbital model for the monomers to an eight orbital model in the dimers provides a reasonable explanation of the inter-macrocycle interactions and provides insight into their experimental properties.
Simulated absorption spectra of (ZnTriPP)
2
DPB dimer in which Q band is enhanced 50 times for visibility. |
doi_str_mv | 10.1039/c6cp00300a |
format | Article |
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C
2v
framework. The effects of varying the linker structure have been explored for electronic states with energies up to and including the Soret-correlated states in the dimer. An expansion of the Gouterman four orbital model for the monomers to an eight orbital model in the dimers provides a reasonable explanation of the inter-macrocycle interactions and provides insight into their experimental properties.
Simulated absorption spectra of (ZnTriPP)
2
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C
2v
framework. The effects of varying the linker structure have been explored for electronic states with energies up to and including the Soret-correlated states in the dimer. An expansion of the Gouterman four orbital model for the monomers to an eight orbital model in the dimers provides a reasonable explanation of the inter-macrocycle interactions and provides insight into their experimental properties.
Simulated absorption spectra of (ZnTriPP)
2
DPB dimer in which Q band is enhanced 50 times for visibility.</description><subject>Covalence</subject><subject>Density functional theory</subject><subject>Dimers</subject><subject>Harvesting</subject><subject>Mathematical models</subject><subject>Molecular structure</subject><subject>Time dependence</subject><subject>Zinc</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNqNkc1LxDAQxYMo7rp68a7kKEJ10rRNc1yqq8KCHtZzSdNJN9Jta9IV_O_tfrhePQwz8H4zPOYRcsngjgGX9zrRHQAHUEdkzKKEBxLS6Pgwi2REzrz_AAAWM35KRqEIWRiKaEyqhV0hLbHDpsSmpw-zBbXNF_reVqq3bUNbQ_sl0rbrrVY17Vzboest-o2ihslYbQehttWyp0vltstNRX2HW6FT1vlzcmJU7fFi3yfkffa4yJ6D-evTSzadB5qnvA-iQscK0oIzBqUZCoGXJolAxQa1FIVJZVmmIpJljLxAqaSJIi61NAKxEHxCbnZ3B5-f68FJvrJeY12rBtu1z1nK4ySOhfwHKiSXABL4gN7uUO1a7x2avHN2pdx3ziDfZJBnSfa2zWA6wNf7u-tiheUB_X36AFztAOf1Qf0Lkf8A07-M3g</recordid><startdate>20160601</startdate><enddate>20160601</enddate><creator>Agnihotri, Neha</creator><creator>Steer, Ronald P</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20160601</creationdate><title>Time dependent DFT investigation of the optical properties of artificial light harvesting special pairs</title><author>Agnihotri, Neha ; Steer, Ronald P</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c383t-4bc5a08b3110df10de03df640a5fec97bf89dd8749d5e3be9a9f4439c9f7eeb73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Covalence</topic><topic>Density functional theory</topic><topic>Dimers</topic><topic>Harvesting</topic><topic>Mathematical models</topic><topic>Molecular structure</topic><topic>Time dependence</topic><topic>Zinc</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Agnihotri, Neha</creatorcontrib><creatorcontrib>Steer, Ronald P</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Agnihotri, Neha</au><au>Steer, Ronald P</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Time dependent DFT investigation of the optical properties of artificial light harvesting special pairs</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2016-06-01</date><risdate>2016</risdate><volume>18</volume><issue>22</issue><spage>15337</spage><epage>15351</epage><pages>15337-15351</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Computational modeling of selected artificial special pairs has been carried out. The structures chosen are bio-inspired molecular models of the light harvesting system II that have been previously investigated experimentally. Time-dependent density functional theory calculations have been employed to characterize the inter-macrocycle interactions resulting from two zinc porphyrins that are covalently linked with rigid linkers that vary the inter-porphyrin distance and the inter-planar angle in a
C
2v
framework. The effects of varying the linker structure have been explored for electronic states with energies up to and including the Soret-correlated states in the dimer. An expansion of the Gouterman four orbital model for the monomers to an eight orbital model in the dimers provides a reasonable explanation of the inter-macrocycle interactions and provides insight into their experimental properties.
Simulated absorption spectra of (ZnTriPP)
2
DPB dimer in which Q band is enhanced 50 times for visibility.</abstract><cop>England</cop><pmid>27212274</pmid><doi>10.1039/c6cp00300a</doi><tpages>15</tpages></addata></record> |
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source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
subjects | Covalence Density functional theory Dimers Harvesting Mathematical models Molecular structure Time dependence Zinc |
title | Time dependent DFT investigation of the optical properties of artificial light harvesting special pairs |
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