Sanmartín Matalobos, JesúsGarcía Deibe, Ana MaríaAmoza Dávila, MartínFondo Busto, María MatildeMota, Antonio J.Bhowmick, SouravDas, Neeladri2021-04-142021-04-142015Sanmartín-Matalobos, J., García-Deibe, A., Amoza, M., Fondo, M., Mota, A.J., Bhowmick, S. & Das, N. (2015). Computational and Experimental Studies Into the Conformations of a Triptycene-Based Ditopic Ligand. In J.A. Seijas, M.P. Vázquez Tato & S.K. Lin, Proceedings ECSOC-18: The 18Th International Electronic Conference On Synthetic Organic Chemistry: November 1-30, 2014. MDPI. doi: 10.3390/ecsoc-18-e007978-3-906980-55-3http://hdl.handle.net/10347/25976The 18th International Electronic Conference on Synthetic Organic Chemistry session Computational ChemistryWe 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 scaleeng© 2015 by MDPI, Basel, Switzerland. Open AccessDFT calculationsTriptyceneSchiff baseConformational isomerismbook part10.3390/ecsoc-18-e007open access