Events The 18th International Electronic Conference on Synthetic Organic Chemistry

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This submission belongs to the session e. Computational Chemistry of the event The 18th International Electronic Conference on Synthetic Organic Chemistry

Published date

31 Oct, 2014

Citation

Jesús Sanmartín-Matalobos, Ana García-Deibe, Matilde Fondo, Antonio J. Mota, Neeladri Das, Sourav Sourav Bhowmick, Martín Amoza, Computational and Experimental Studies Into the Conformations of a Triptycene-Based Ditopic Ligand, in Proceedings of The 18th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2014, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-18-e007

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

Jesús Sanmartín-Matalobos ¹

Ana García-Deibe ¹

Martín Amoza ¹

Matilde Fondo ¹

Antonio J. Mota ²

Sourav Sourav Bhowmick ³

Neeladri Das 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

Manuscript

Proceeding_JSM_Computational.pdf

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