Transformations of 3-(Bromomethyl)-5,7-dimethyl-2-oxaadamantan-1-ol in Sulfuric Acid

Polymorphism and White Light Emission of 1‐Bromo‐3,5,7‐triphenyladamantane Compared with 1,3,5,7‐Tetraphenyladamantane

“…1,2,5,6-tetrabromoadamantane (6.530 Å), [28f] and 1,2,3-tribromo-5,7-dimethyladamantane (6.486 Å). [32] As the unit cell dimer interactions may affect the NLO properties of the crystal [33] the characteristic dimeric fragments of the crystal lattice of 1 AD ("D" for dimer) and 1 BD, as well as dimer 2 D (Figure 3) [18] for comparison, were studied computationally utilizing density functional theory (DFT) at the B3LYP-D3(BJ)/6-31 + G(d,p) level of theory. [34] Geometry optimizations were performed with Gaussian 16, Revision C.01 [35] utilizing the local molecular symmetry observed in the crystals.…”