Computational and Experimental Studies Into the Conformations of a Triptycene-Based Ditopic Ligand
- Sanmartín-Matalobos, Jesús 3
- García-Deibe, Ana 3
- Amoza, Martín 3
- Fondo, Matilde 3
- Mota, Antonio J. 2
- Sourav Bhowmick, Sourav 1
- Neeladri Das 1
- 1 Department of Chemistry. Indian Institute of Technology (IIT) of Patna. Patna, Bihar, 800013. INDIA
- 2 Departamento de Química Inorgánica. Facultad de Ciencias. Universidad de Granada. 18002 Granada. Spain
- 3 Coordination and Supramolecular Chemistry Group (Suprametal), Institute of Materials (iMATUS), Department of Inorganic Chemistry, Faculty of Chemistry, Universidade de Santiago de Compostela, Avenida das Ciencias s/n, 15782 Santiago de Compostela, Spain
Año de publicación: 2014
Tipo: Aportación congreso
Resumen
We present a combined computational and experimental study of the possible conformations adopted by a ditopic Schiff base ligand based on triptycene. We have performed DFT calculations on a Y-shaped Schiff base ligand derived from the condensation of 2,6-diaminotriptycene and 2 hydroxybenzaldehyde to obtain the relative energies of their conformers anti-s-cis, syn and anti-s-trans. Since these conformations are practically isoenergetic, interconversions of conformers proceed by rotation about C-N single bonds. NMR spectroscopy shows the presence in solution of the syn conformer, which is stable at room temperature on the NMR time scale