Publication: A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor
1
Issued Date
2009-05-30
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ISSN
01661280
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2-s2.0-63449090112
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Molecular Structure: THEOCHEM. Vol.902, No.1-3 (2009), 33-40
Suggested Citation
Banchob Wanno, Wandee Rakrai, Somchai Keawwangchai, Neramit Morakot, Nongnit Morakot, Nadtanet Nunthaboot, Vithaya Ruangpornvisuti A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor. Journal of Molecular Structure: THEOCHEM. Vol.902, No.1-3 (2009), 33-40. doi:10.1016/j.theochem.2009.02.010 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/27219
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Title
A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor
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Abstract
The B3LYP/6-311+G(d,p) optimized structures of 1,3-bis(4-nitrophenyl)urea receptor (1) and its complexes with halide ions F-, Cl-, Br-, oxygen-containing anions NO2-, NO3-, HCO3-, HSO4-, H2PO4-, CH3COO-and C6H5COO-ions were obtained. Binding energies and thermodynamic properties of binding between the receptor 1 and these anions were determined. Binding energies of receptor 1 are in decreasing orders: CH3COO-> HCO3-∼ C6H5COO->NO2->H2PO4->NO3->HSO4-for oxygen-containing anions and F-> Cl-> Br-for halide ions. It was found that the binding energies depend on their hydrogen-bond distances of their binding atoms. It was also found that the complexes of receptor 1 and the studied anions are formed via two-point hydrogen-bonding interactions. © 2009 Elsevier B.V. All rights reserved.