摘要
Dark-red block-shaped crystals of the ionic compound (ipq)(4)[(Cu2I6)center dot 2I(2)] (1) (ipq( ) = N-(isopentyl)-quinolinium) were obtained by the reaction of ibq.l, Cul with 12 in polar solvent DMF. Compound I crystallizes in triclinic system [space group P (1) over bar Z = 2, a = 10.4236(8) angstrom, b = 12.1950(9) angstrom, c = 15.6214(10) angstrom, alpha = 95.879(2)degrees, beta = 102.174(2)degrees, and gamma = 113.757(2)degrees]. As indicated by structural analysis, 1 is constituted by ipq( ) cations, [Cu2I6](4-) anions and molecular iodine [d(1-1) = 2.8499(5) angstrom]. In 1, dinner Cu2I64- anion is composed by two edge-sharing CuI4 tetrahedra. Cu2I64- anions interact with I-2 via strong I center dot center dot center dot I interaction to give [(Cu2I6)center dot 2I(2)](4-) clusters. Furthermore, electrostatic interactions between organic cations and inorganic clusters could be observed and contribute to the crystal packing. Finally, quantum chemistry calculation with DFT method was carried out to reveal the electronic structure of 1.
- 出版日期2009-9-30
- 单位福州大学