Dihydrogen Binding Affinity of Polyatomic Anions: A DFT Study
نویسندگان
چکیده
منابع مشابه
Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study
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. In order to calculate the dispersion interaction energies of the CP and ions, DFT-D3 calculations at the M05-2X-D3/6-31G(d) level was employed. Based on t...
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ژورنال
عنوان ژورنال: ACS Omega
سال: 2017
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.7b00664