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Computational and Experimental Studies Into the Conformations of a Triptycene-Based Ditopic Ligand
* 1 , 1 , 1 , 1 , 2 , 3 , 3
1  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
2  Departamento de Química Inorgánica. Facultad de Ciencias. Universidad de Granada. 18002 Granada. Spain
3  Department of Chemistry. Indian Institute of Technology (IIT) of Patna. Patna, Bihar, 800013. INDIA

Abstract: 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.
Keywords: DFT calculations; Triptycene; Schiff base; Conformational isomerism