Structures, Stabilization Energies, and Binding Energies of Quinoxaline路路路(H2O)n, Quinoxaline Dimer, and Quinoxaline路路路Cu Complexes: A Theoretical Study
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- 作者：Mwadham M. Kabanda ; Eno E. Ebenso
- 刊名：The Journal of Physical Chemistry A
- 出版年：2013
- 出版时间：February 21, 2013
- 年：2013
- 卷：117
- 期：7
- 页码：1583-1595
- 全文大小：529K
- 年卷期：v.117,no.7(February 21, 2013)
- ISSN：1520-5215
文摘
Quinoxaline is a parent structure for a broad class of N-heteroaromatic compounds, many of which exhibit various biological activities. The interaction of quinoxaline with explicit water molecules or metal ions and the formation of quinoxaline dimer play an important role in many of the biological activities of quinoxaline. This study investigates the structures, stabilization, and binding energies of quinoxaline complexes with water, transition metal ions, and quinoxaline dimer to provide information on the preferred geometries, interaction energies, and type of noncovalent interactions accounting for the stability of the complexes. The investigations are performed in vacuo and in water solution using MP2 and DFT methods. The results of the study on the quinoxaline路路路(H2O)n show that the preferred adducts in vacuo involve one, two, or three water molecules hydrogen bonded to the N atom and the neighboring H atom of the Csp2鈥揌 group. The results in water solution show a preference for water鈥搘ater clustering. The dimers of quinoxaline are stabilized by either 蟺鈥撓€ stacking or weak C鈥揌路路路N intermolecular hydrogen bonds. The relative stability of the quinoxaline路路路Cu complexes depends on the site on which the Cu ion binds and the binding strength depends on both the nature of the cation and the binding site.