Experimental and Computational Study of Counterintuitive ClO4鈥?/sup>路路路ClO4鈥?/sup> Interactions and the Interplay between 蟺+鈥撓€ and Anion路路路蟺+ Int
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- 作者：Prankrishna Manna ; Saikat Kumar Seth ; Monojit Mitra ; Somnath Ray Choudhury ; Antonio Bauz谩 ; Antonio Frontera ; Subrata Mukhopadhyay
- 刊名：Crystal Growth & Design
- 出版年：2014
- 出版时间：November 5, 2014
- 年：2014
- 卷：14
- 期：11
- 页码：5812-5821
- 全文大小：701K
- ISSN：1528-7505
文摘
The novel noncovalent interactions between the charged and neutral aromatic rings and with anions are utilized to design the solid-state assembly of triply protonated PTPH3 (PTP = 4鈥?(4-pyridyl)-3,2鈥?6鈥?3鈥?terpyridine) with H2O and three ClO4鈥?/sup>, which is synthesized and characterized by single-crystal X-ray diffraction analysis. Crystallography reveals that the 蟺+鈥撓€+, 蟺+鈥撓€, and various anion路路路蟺 interactions are the major driving forces in the stabilization of the self-assembled structure. In the title complex, a layered assembly is formed through the mutual influence of 蟺+鈥撓€+ and 蟺+鈥撓€ interactions. The anions are interacting with the charged 蟺-acceptors, which are again stabilized through 蟺+鈥撓€ interactions. Therefore, the overall stabilization is governed through 蟺+鈥撓€/蟺鈥撓€+, (蟺+鈥撓€+)n, and anion路路路蟺+/蟺+鈥撓€/蟺鈥撓€+ networks in the solid state. The interaction energies of the main driving forces observed in the crystal structure have been calculated using density functional theory. In addition, the short O路路路O contact between ClO4鈥?/sup> anions has been analyzed in detail both computationally and exploring the Cambridge Structural Database.