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Issue 16, 2018
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Computational modelling of singlet excitation energy transfer: a DFT/TD-DFT study of the ground and excited state properties of a syn bimane dimer system using non-empirically tuned range-separated functionals

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Abstract

The ground and excited state properties of a syn (H, H) bimane dimer was investigated using correlated wave function methods such as CCSD(T), EOM-CCSD, CR-EOM-CCSD(T) and DFT/TD-DFT with various exchange–correlation functionals (CAM-B3LYP, M06-2X, M11, ωB97X and ωB97XD). The ωB97X functional with a non-empirically tuned range-separation parameter, ωB97X*, was found to be the best performer with respect to studying the vertical excitation energies and interaction energies in the syn (H, H) bimane dimer. These results were applied to model the process of excitation energy transfer within a dimethylene bridged anti, syn bisbimane molecule. The rate of energy transfer was computed to be 2.6 × 1011 s−1, close to the experimental value of 6.7 × 1011 s−1.

Graphical abstract: Computational modelling of singlet excitation energy transfer: a DFT/TD-DFT study of the ground and excited state properties of a syn bimane dimer system using non-empirically tuned range-separated functionals

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Publication details

The article was received on 12 Jun 2018, accepted on 13 Jul 2018 and first published on 20 Jul 2018


Article type: Paper
DOI: 10.1039/C8NJ02920B
Citation: New J. Chem., 2018,42, 13732-13743
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    Computational modelling of singlet excitation energy transfer: a DFT/TD-DFT study of the ground and excited state properties of a syn bimane dimer system using non-empirically tuned range-separated functionals

    Z. C. Wong, W. Y. Fan and T. S. Chwee, New J. Chem., 2018, 42, 13732
    DOI: 10.1039/C8NJ02920B

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