The psi‐type circular dichroism of large molecular aggregates. III. Calculations
| Autor: | Myeonghee Kim, Laura Ulibarri, David Keller, Carlos Bustamante, Marcos F. Maestre |
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| Rok vydání: | 1986 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 84:2981-2989 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.450279 |
| Popis: | Computations have been carried out to determine how the magnitude and shape of the polymer and salt induced (psi)‐type CD spectra depend on the structural properties of a collection of randomly oriented large chiral aggregates. Uniaxial polarizable groups located at the cubic lattice points have been used to model the aggregates. The structure of the model is similar to that of a cholesteric liquid crystal. All computations have been carried out for the case of polarizable groups possessing only one electronic transition between 200 and 320 nm. It is found that the radiation and intermediate couplings between the chromophores in the aggregate which are neglected in previous theories play an important role in determining the shape and magnitude of the psi‐type CD spectrum. It is shown that when these couplings are included, only three‐dimensional large chiral aggregates show huge and nonconservative psi‐type CD spectra. It is shown that the magnitude of the psi‐type CD spectrum is controlled by the volume,... |
| Databáze: | OpenAIRE |
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