Physical Chemistry Research, Volume (5), No (3), Year (2017-9) , Pages (425-437)

Title : ( Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study )

Authors: Mohammad Khavani Sariani , Mohammad Izadyar ,

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In this article, theoretical studies on the selective complexation of the halide ions (F-, Cl- and Br-) and ion pairs (Na+F-, Na+Cl- and Na+Br-) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed in the gas phase. To calculate the dispersion interaction energies of the CP and ions, DFT-D3 calculations at the M05-2X-D3/6-31G(d) level were employed. Based on the results, Fand Na+F- make the most stable complex with the CP. The dispersion interactions between the ions and the CP are small while the electrostatic interactions are a driving force for the complex formation. Finally, natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses indicate that F- makes the most stable complex with CP due to more charge transfer and stronger bond formation in comparison to other ions.

Keywords

, Cyclic nanopeptide, Dispersion interaction, Ion pair, Selective binding,
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@article{paperid:1061998,
author = {Khavani Sariani, Mohammad and Izadyar, Mohammad},
title = {Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study},
journal = {Physical Chemistry Research},
year = {2017},
volume = {5},
number = {3},
month = {September},
issn = {2322-5521},
pages = {425--437},
numpages = {12},
keywords = {Cyclic nanopeptide; Dispersion interaction; Ion pair; Selective binding; Halide},
}

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%0 Journal Article
%T Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study
%A Khavani Sariani, Mohammad
%A Izadyar, Mohammad
%J Physical Chemistry Research
%@ 2322-5521
%D 2017

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