Abstract: X-ray diffraction analysis of (R,S)- and S-atenolol crystalline forms was performed. The crystals studied were grown from evaporation of an ethanol/water solution. (R,S)-Atenolol crystallizes in the centrosymmetric space group C2/c, and S-atenolol crystallizes in a noncentrosymmetric space group C2. There is one symmetry independent molecule in (R,S)-atenolol crystals and two symmetry independent molecules in S-atenolol. However, due to disorder, two different molecular conformations were identified in the (R,S)-atenolol, and three different conformations were isolated in S-atenolol. Flexibility of molecular segments of the carbon chain is seen in conformational isomorphism and in the atomic position uncertainty. The molecular conformations given by X-ray diffraction were fully relaxed at the HF/6-31G* level of theory. The optimized structure was used as reference in comparison with molecular conformation in the solid state.
Abstract: Five novel triarylamines based on the bulky dehydroabietic acid unit have been synthesised, and their potential as hole transport layers tested. This bulky group facilitates film preparation and stability without significantly affecting the chemical or materials properties. Three of these systems present excellent stability, and show considerable potential for device applications.
