Abstract
The molecular structures of 3,4-dichloro-2,5-diamidopyrrole LH, its deprotonated species L −, self-assembly dimeric species and its complexes with fluoride, chloride and hydroxide ions were obtained using the B3LYP/6-31G(d) calculations. The optimized structures at the B3LYP/6-31G(d) and ONIOM(B3LYP/6-31G(d):PM3) levels of the self-assembly dimer co-existing with TBA (tetrabutylammonium) as [ L 2.2TBA] were obtained and their geometrical data show good agreement with the X-ray crystallographic structure. In the presence of hydroxide (as TBA.OH), deprotonation of LH and dimerization of L − are the most favorable reaction as compared to systems in the presence of fluoride and chloride ions. The hydroxide ion is able to draw a pyrrole proton from the LH and afford one water molecule via proton-transfer process.
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