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Paper | Regular issue | Vol 78, No. 11, 2009, pp.2741-2753
Published online, 18th August, 2009
DOI: 10.3987/COM-09-11708
■ A Novel Molecular Cleft Based on Dioxocin Ring, Part I: Synthesis and Conformational Analysis

Bahareh Vafakish and Parviz Rashidi-Ranjbar*

*School of Chemistry, College of Science, University of Tehran, Tehran 14155-6455, Iran

Abstract

The Molecular cleft 1 using 8-methyl-16H-dinaphtho[2,1-d:1,2-g][1,3]dioxocin-2,14-diol as a spacer was synthesized. Density functional calculations at B3LYP/6-31G level of theory indicates that 8-methyl-16H-dinaphtho[2,1-d:1,2-g][1,3]dioxocin, the central part of 1, could be populated in two stable conformations, i.e. BC and DB with difference in total energy of 0.12 kcal/mol. 1H-NMR spectroscopy, based on geminal coupling constants, shows that DB form is the most populated conformation of 1 in solution.