A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor
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 t...
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th-mahidol.272192018-09-13T14:14:46Z A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor Banchob Wanno Wandee Rakrai Somchai Keawwangchai Neramit Morakot Nongnit Morakot Nadtanet Nunthaboot Vithaya Ruangpornvisuti Mahasarakham University Mahidol University Biochemistry, Genetics and Molecular Biology Chemistry Physics and Astronomy 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. 2018-09-13T06:24:26Z 2018-09-13T06:24:26Z 2009-05-30 Article Journal of Molecular Structure: THEOCHEM. Vol.902, No.1-3 (2009), 33-40 10.1016/j.theochem.2009.02.010 01661280 2-s2.0-63449090112 https://repository.li.mahidol.ac.th/handle/123456789/27219 Mahidol University SCOPUS https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=63449090112&origin=inward |
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Biochemistry, Genetics and Molecular Biology Chemistry Physics and Astronomy 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 |
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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. |
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Mahasarakham University |
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Mahasarakham University Banchob Wanno Wandee Rakrai Somchai Keawwangchai Neramit Morakot Nongnit Morakot Nadtanet Nunthaboot Vithaya Ruangpornvisuti |
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Article |
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Banchob Wanno Wandee Rakrai Somchai Keawwangchai Neramit Morakot Nongnit Morakot Nadtanet Nunthaboot Vithaya Ruangpornvisuti |
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Banchob Wanno |
title |
A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor |
title_short |
A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor |
title_full |
A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor |
title_fullStr |
A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor |
title_full_unstemmed |
A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor |
title_sort |
density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor |
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2018 |
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https://repository.li.mahidol.ac.th/handle/123456789/27219 |
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1763492192774520832 |