FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1986989600> ?p ?o ?g. }

• W1986989600 endingPage "1553" @default.
• W1986989600 startingPage "1544" @default.
• W1986989600 abstract "Abstract Aggregates of functionalized polycyclic aromatic molecules like perylene derivatives differ in important optoelectronic properties such as absorption and emission spectra or exciton diffusion lengths. Although those differences are well known, it is not fully understood if they are caused by variations in the geometrical orientation of the molecules within the aggregates, variations in the electronic structures of the dye aggregates or interplay of both. As this knowledge is of interest for the development of materials with optimized functionalities, we investigate this question by comparing the electronic structures of dimer systems of representative perylene‐based chromophores. The study comprises dimers of perylene, 3,4,9,10‐perylene tetracarboxylic acid bisimide (PBI), 3,4,9,10‐perylene tetracarboxylic acid dianhydride (PTCDA), and diindeno perylene (DIP). Potential energy curves (PECs) and characters of those electronic states are investigated which determine the optoelectronic properties. The computations use the spin‐component‐scaled approximate coupled‐cluster second‐order method (SCS‐CC2), which describes electronic states of predominately neutral excited (NE) and charge transfer (CT) character equally well. Our results show that the characters of the excited states change significantly with the intermolecular orientation and often represent significant mixtures of NE and CT characters. However, PECs and electronic structures of the investigated perylene derivatives are almost independent of the substitution patterns of the perylene core indicating that the observed differences in the optoelectronic properties mainly result from the geometrical structure of the dye aggregate. It also hints at the fact that optical properties can be computed from less‐substituted model compounds if a proper aggregate geometry is chosen. © 2012 Wiley Periodicals, Inc." @default.
• W1986989600 created "2016-06-24" @default.
• W1986989600 creator A5032459548 @default.
• W1986989600 creator A5035197123 @default.
• W1986989600 creator A5047296162 @default.
• W1986989600 creator A5078778555 @default.
• W1986989600 creator A5085530933 @default.
• W1986989600 date "2012-04-19" @default.
• W1986989600 modified "2023-10-14" @default.
• W1986989600 title "Comparison of the electronic structure of different perylene-based dye-aggregates" @default.
• W1986989600 cites W1626387493 @default.
• W1986989600 cites W1963613378 @default.
• W1986989600 cites W1964835060 @default.
• W1986989600 cites W1965974768 @default.
• W1986989600 cites W1969597694 @default.
• W1986989600 cites W1970652795 @default.
• W1986989600 cites W1974344110 @default.
• W1986989600 cites W1975832170 @default.
• W1986989600 cites W1979877695 @default.
• W1986989600 cites W1990527290 @default.
• W1986989600 cites W1996359025 @default.
• W1986989600 cites W1999043089 @default.
• W1986989600 cites W1999566867 @default.
• W1986989600 cites W2001904072 @default.
• W1986989600 cites W2002120792 @default.
• W1986989600 cites W2003673454 @default.
• W1986989600 cites W2003932643 @default.
• W1986989600 cites W2007064333 @default.
• W1986989600 cites W2013354708 @default.
• W1986989600 cites W2016088184 @default.
• W1986989600 cites W2016800344 @default.
• W1986989600 cites W2019276575 @default.
• W1986989600 cites W2021531606 @default.
• W1986989600 cites W2022904531 @default.
• W1986989600 cites W2023271753 @default.
• W1986989600 cites W2024898236 @default.
• W1986989600 cites W2025785781 @default.
• W1986989600 cites W2028368491 @default.
• W1986989600 cites W2030106935 @default.
• W1986989600 cites W2032246400 @default.
• W1986989600 cites W2036524141 @default.
• W1986989600 cites W2039099109 @default.
• W1986989600 cites W2042339933 @default.
• W1986989600 cites W2044591029 @default.
• W1986989600 cites W2048189274 @default.
• W1986989600 cites W2049444794 @default.
• W1986989600 cites W2049526861 @default.
• W1986989600 cites W2049596790 @default.
• W1986989600 cites W2049810094 @default.
• W1986989600 cites W2051402367 @default.
• W1986989600 cites W2053616731 @default.
• W1986989600 cites W2056701954 @default.
• W1986989600 cites W2058210956 @default.
• W1986989600 cites W2060555482 @default.
• W1986989600 cites W2061616006 @default.
• W1986989600 cites W2064289582 @default.
• W1986989600 cites W2066481445 @default.
• W1986989600 cites W2070203126 @default.
• W1986989600 cites W2070733188 @default.
• W1986989600 cites W2076730713 @default.
• W1986989600 cites W2077439257 @default.
• W1986989600 cites W2082037815 @default.
• W1986989600 cites W2082691688 @default.
• W1986989600 cites W2083533372 @default.
• W1986989600 cites W2083813899 @default.
• W1986989600 cites W2085341294 @default.
• W1986989600 cites W2093229897 @default.
• W1986989600 cites W2094923026 @default.
• W1986989600 cites W2140886907 @default.
• W1986989600 cites W2146101168 @default.
• W1986989600 cites W2155385983 @default.
• W1986989600 cites W2167802312 @default.
• W1986989600 cites W2168373198 @default.
• W1986989600 cites W2323417383 @default.
• W1986989600 cites W2330032659 @default.
• W1986989600 cites W2619609791 @default.
• W1986989600 cites W4240449417 @default.
• W1986989600 cites W4256422533 @default.
• W1986989600 doi "https://doi.org/10.1002/jcc.22986" @default.
• W1986989600 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22514040" @default.
• W1986989600 hasPublicationYear "2012" @default.
• W1986989600 type Work @default.
• W1986989600 sameAs 1986989600 @default.
• W1986989600 citedByCount "55" @default.
• W1986989600 countsByYear W19869896002013 @default.
• W1986989600 countsByYear W19869896002014 @default.
• W1986989600 countsByYear W19869896002015 @default.
• W1986989600 countsByYear W19869896002016 @default.
• W1986989600 countsByYear W19869896002017 @default.
• W1986989600 countsByYear W19869896002018 @default.
• W1986989600 countsByYear W19869896002019 @default.
• W1986989600 countsByYear W19869896002020 @default.
• W1986989600 countsByYear W19869896002021 @default.
• W1986989600 countsByYear W19869896002022 @default.
• W1986989600 crossrefType "journal-article" @default.
• W1986989600 hasAuthorship W1986989600A5032459548 @default.
• W1986989600 hasAuthorship W1986989600A5035197123 @default.
• W1986989600 hasAuthorship W1986989600A5047296162 @default.

• next