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• W2023696415 abstract "3,3-Diethylthiadicarbocyanine (DiSC2(5)) is a monocationic dye which forms cofacial dimers that insert into the minor groove of DNA [J. Seifert, R. Conner, S. Kushon, M. Wang, B. Armitage, J. Am. Chem. Soc. 121 (1999) 2987]. These dyes self-assemble into long helical aggregates in AT-rich regions with the dimers aligned in an end-to-end fashion. A model is presented that allows for the construction of large helical aggregates with continuously variable structural parameters. The spectra or excited states are computed using a direct intermediate neglect of differential overlap (INDO) single configuration interaction (SCI) method. Results are reported for both H- and J-type aggregates ranging in size from 2 to 6 dimers. A more approximate model based on transition charge densities enables calculations of larger aggregates. These models are used to derive structural parameters of both H- and J-type aggregates from the available spectral data, resulting in a new structural model for J-type aggregation in these systems." @default.
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• W2023696415 date "2006-06-01" @default.
• W2023696415 modified "2023-10-18" @default.
• W2023696415 title "A structural model for cyanine dyes templated into the minor groove of DNA" @default.
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• W2023696415 doi "https://doi.org/10.1016/j.chemphys.2005.10.007" @default.
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