3H 6N 3) 4Bi 2Cl 10. Synthesis, Structural Study and Spectroscopic Behavior]]>

摘要

The structure of (C~(3)H~(6)N~(3))~(4)Bi~(2)Cl~(10)was determined by single crystal X-ray diffraction at room temperature. It crystallizes in the orthorhombic space group Pcmn, with a = 9.430 (1) ?, b = 17.426 (3) ?, c = 19.883(5) ?, V = 3267.3 (11) ?_(3)and Z = 4. The structure consists of discrete binuclear [Bi~(2)Cl~(10)]_(4–)anions and 3-aminopyrazolium cations. The crystal packing is governed by weak N–H···Cl hydrogen bonds, π–π and electrostatic Cl···Cl interactions. Infrared spectrum is used to gain more information on the title compound. An assignment of the observed vibration modes is reported. The crystal morphology is studied using the BFDH laws. The calculated HOMO and LUMO energies show that charge transfer occur within organic and inorganic molecules. The optical absorption of the zero-dimensional hybrid was also investigated.