Key points are not available for this paper at this time.
to DuPhos aryl) excited states. Including Grimme's dispersion corrections in the DFT calculations (B3LYP-D3) gave significantly shorter Cu-Cu distances than those obtained using B3LYP, with the nondispersion-corrected calculations better matching the crystallographic data; other intramolecular metrics are better reproduced using B3LYP-D3. A discussion of the factors leading to this unusual observation is presented.
Gibbons et al. (Tue,) studied this question.