%0 Journal Article %1 AK28 %A Pabst, Mathias %A Köhn, Andreas %D 2010 %J J. Phys. Chem. A %K chemie from:alexanderdenzel imported koehn köhn stuttgart theochem theoretische %N 4 %P 1639–1649 %R 10.1021/jp910551u %T Excited states of ［3.3］(4,4′)biphenylophane: The role of charge-transfer excitations in dimers with π-π interaction %U http://dx.doi.org/10.1021/jp910551u %V 114 %X The singlet and triplet electronic excitation manifold of ［3.3］(4,4')biphenylophane (BPP), an intramolecular dimer, and 4,4'-dimethylbiphenyl (DMBP), the corresponding monomer, has been analyzed by employing the approximate coupled-cluster singles and doubles model (CC2). The calculated triplet-triplet and singlet-singlet transient absorption spectra show good agreement with recent experimental results. The calculations suggest a strong interaction of the two biphenyl moieties of BPP in the first singlet and triplet excited states due to the overlapping pi-electron systems, and Forster-Dexter theory for weak coupling cannot be applied. Both the first excited singlet and triplet states of BPP can be characterized as excimeric states with a strong admixture of charge-transfer contributions.

@article{AK28, abstract = {The singlet and triplet electronic excitation manifold of ［3.3］(4,4')biphenylophane (BPP), an intramolecular dimer, and 4,4'-dimethylbiphenyl (DMBP), the corresponding monomer, has been analyzed by employing the approximate coupled-cluster singles and doubles model (CC2). The calculated triplet-triplet and singlet-singlet transient absorption spectra show good agreement with recent experimental results. The calculations suggest a strong interaction of the two biphenyl moieties of BPP in the first singlet and triplet excited states due to the overlapping pi-electron systems, and Forster-Dexter theory for weak coupling cannot be applied. Both the first excited singlet and triplet states of BPP can be characterized as excimeric states with a strong admixture of charge-transfer contributions.}, added-at = {2019-02-06T13:16:25.000+0100}, author = {Pabst, Mathias and K{\"{o}}hn, Andreas}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2203a4d28cadfd7eeb93d9ea4821346d7/theochem}, doi = {10.1021/jp910551u}, interhash = {cbbad74c94ab4c2850965565f8ed540d}, intrahash = {203a4d28cadfd7eeb93d9ea4821346d7}, issn = {10895639}, journal = {J. Phys. Chem. A}, keywords = {chemie from:alexanderdenzel imported koehn köhn stuttgart theochem theoretische}, number = 4, pages = {1639–1649}, pmid = {20055397}, timestamp = {2020-05-28T22:30:00.000+0200}, title = {{Excited states of ［3.3］(4,4′)biphenylophane: The role of charge-transfer excitations in dimers with π-π interaction}}, url = {http://dx.doi.org/10.1021/jp910551u}, volume = 114, year = 2010 }