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Transition-density-fragment interaction approach for exciton-coupled circular dichroism spectra.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Fujimoto, Kazuhiro J. |
| Copyright Year | 2010 |
| Abstract | A transition-density-fragment interaction (TDFI) method for exciton-coupled circular dichroism (ECCD) spectra is proposed. The TDFI method was previously developed for excitation-energy transfer, which led to the successful estimation of the electronic coupling energy between donor and accepter molecules in xanthorhodopsin [K. J. Fujimoto and S. Hayashi, J. Am. Chem. Soc. 131, 14152 (2009)]. In the present study, the TDFI scheme is extended to the ECCD spectral calculation based on the matrix method and is applied to a dimerized retinal (all-trans N-retinylidene-L-alanine Schiff base) chromophore. Compared with the dipole-dipole and transition charge from ESP methods, TDFI has a much improved description of the electronic coupling. In addition, the matrix method combined with TDFI can reduce the computational costs compared with the full quantum-mechanical calculation. These advantages of the present method make it possible to accurately evaluate the CD Cotton effects observed in experiment. |
| Starting Page | 124101 |
| Ending Page | 124101 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.3480015 |
| PubMed reference number | 20886918 |
| Journal | Medline |
| Volume Number | 133 |
| Issue Number | 12 |
| Alternate Webpage(s) | https://repository.kulib.kyoto-u.ac.jp/dspace/bitstream/2433/131807/1/1.3480015.pdf |
| Alternate Webpage(s) | http://repository.kulib.kyoto-u.ac.jp/dspace/bitstream/2433/131807/1/1.3480015.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.3480015 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
