Computational and Experimental Studies Into the Conformations of a Triptycene-Based Ditopic Ligand

  1. Sanmartín-Matalobos, Jesús 3
  2. García-Deibe, Ana 3
  3. Amoza, Martín 3
  4. Fondo, Matilde 3
  5. Mota, Antonio J. 2
  6. Sourav Bhowmick, Sourav 1
  7. Neeladri Das 1
  1. 1 Department of Chemistry. Indian Institute of Technology (IIT) of Patna. Patna, Bihar, 800013. INDIA
  2. 2 Departamento de Química Inorgánica. Facultad de Ciencias. Universidad de Granada. 18002 Granada. Spain
  3. 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
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Actas:
Proceedings of The 18th International Electronic Conference on Synthetic Organic Chemistry

Ano de publicación: 2014

Tipo: Achega congreso

DOI: 10.3390/ECSOC-18-E007 WoS: WOS:000725553200040 GOOGLE SCHOLAR lock_openAcceso aberto editor

Obxectivos de Desenvolvemento Sustentable

Resumo

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