Publication: Anion binding of 3,4-dichloro-2,5-diamidopyrrole and anionic self-assembly dimerization of its deprotonated species
Issued Date
2008-09-15
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ISSN
01661280
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2-s2.0-49449116020
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Molecular Structure: THEOCHEM. Vol.864, No.1-3 (2008), 26-30
Suggested Citation
Korakot Navakhun, Vithaya Ruangpornvisuti Anion binding of 3,4-dichloro-2,5-diamidopyrrole and anionic self-assembly dimerization of its deprotonated species. Journal of Molecular Structure: THEOCHEM. Vol.864, No.1-3 (2008), 26-30. doi:10.1016/j.theochem.2008.05.032 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/18859
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Title
Anion binding of 3,4-dichloro-2,5-diamidopyrrole and anionic self-assembly dimerization of its deprotonated species
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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 [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 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. © 2008 Elsevier B.V. All rights reserved.