RT Book,_Section
T1 Computational and Experimental Studies Into the Conformations of a Triptycene-Based Ditopic Ligand
A1 Sanmartín Matalobos, Jesús
A1 García Deibe, Ana María
A1 Amoza Dávila, Martín
A1 Fondo Busto, María Matilde
A1 Mota, Antonio J.
A1 Bhowmick, Sourav
A1 Das, Neeladri
K1 DFT calculations
K1 Triptycene
K1 Schiff base
K1 Conformational isomerism
AB 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
PB MDPI
SN 978-3-906980-55-3
YR 2015
FD 2015
LK http://hdl.handle.net/10347/25976
UL http://hdl.handle.net/10347/25976
LA eng
NO Sanmartín-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-e007
NO The 18th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
DS Minerva
RD 27 abr 2026