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• W2000517735 endingPage "1433" @default.
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• W2000517735 abstract "We report here the synthesis, crystal structures, and electronic band structures of (pyrene)10(I3-)4(I2)10, 1, and of [1,3,6,8-tetrakis(methylthio)pyrene]3(I3)3-(I2)7, 2. In both systems, the organic molecules form face-to-face cationic stacks that are separated from one another by a polyiodide network. Band calculations at the extended Hückel (eH) level suggest that the stacks of pyrene molecules in 1 have undergone a Peierls distortion. This Peierls distortion is abetted by rotation of the pyrene molecules within the face-to-face stacks. Within the chains, the pyrene HOMO bands are 3/4-filled. Band calculations on 2, at both the LDA-DFT and eH levels, suggest that 2 is a Mott insulator. The various intermolecular interactions in these crystals are assessed. Strongest are the I···I contacts. These contacts are rationalized as being Lewis acid−Lewis base (charge-transfer) interactions between HOMO and LUMO orbitals. HOMO interactions also are responsible for the stacking sequence observed in 1. In 1, the strength of intermolecular interactions follows the order inorganic−inorganic (i.e., I···I) > organic−organic (i.e., π − π) > organic−inorganic (i.e., C−H···I). Thus, 1 belongs to the family of two-component systems (here, organic and inorganic) where the interface of the two components has a relatively high free energy. An analogy is made to other two-component systems, such as block copolymers. The topology of the interface is analyzed, and a relationship between the dimensionality of the organic network and the ratio of the inorganic volume to the total volume is presented." @default.
• W2000517735 created "2016-06-24" @default.
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• W2000517735 creator A5087754090 @default.
• W2000517735 date "2003-03-14" @default.
• W2000517735 modified "2023-10-16" @default.
• W2000517735 title "Crystal Structures of (Pyrene)₁₀(I₃^-)₄(I₂)₁₀ and [1,3,6,8-Tetrakis(methylthio)pyrene]₃(I₃^-)₃(I₂)₇: Structural Trends in Fused Aromatic Polyiodides" @default.
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• W2000517735 doi "https://doi.org/10.1021/cm020651p" @default.
• W2000517735 hasPublicationYear "2003" @default.
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