Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417722 | Journal of Molecular Structure: THEOCHEM | 2008 | 5 Pages |
Abstract
The molecular structures of 3,4-dichloro-2,5-diamidopyrrole LH, its deprotonated species Lâ, 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 [L2.2TBA] 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 Lâ 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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Authors
Korakot Navakhun, Vithaya Ruangpornvisuti,