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Novel Organic‐inorganic Hybrid Coordination Polymer [(DBU‐H)(PbI 3 )] n : Synthesis, Crystallographic Structure and Quantum Chemical Investigation
Author(s) -
Li HaoHong,
Chen ZhiRong,
Li JunQian,
Huang ChangCang,
Xiao GuangCan,
Hu XiaoLin,
Zhao Bin,
Xiao FuXian
Publication year - 2005
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200591391
Subject(s) - chemistry , monoclinic crystal system , crystallography , crystal structure , octahedron , protonation , chemical formula , quantum chemical , single crystal , ion , coordination polymer , stereochemistry , molecule , organic chemistry
The coordination polymer [(DBU‐H)(PbI 3 )] n (DBU=catena‐(1,8‐diazabicyclo[5,4,0]‐undec‐7‐ene) was synthesized by self‐assembly reaction of DBU and PbI 2 at room temperature with pH=6.0 and structurally characterized by means of X‐ray single crystal diffraction. It crystallizes in monoclinic system with space group P 2 1 /c and crystal parameters a =1.1940(2) nm, b =1.7409(4) nm, c =0.81347(16) nm, β =100.32(3)°, chemical formula C 9 H 17 N 2 I 3 Pb and M r =741.15, V =1.6635(6) nm 3 , Z =4, D c =2.959 g/cm 3 , F (000) =1304, µ( Mo Kα) =15.687 mm −1 , the final R =0.0389 and wR =0.0635 for 2279 observed reflections with I >2 δ ( I ). Structure analysis shows that the inorganic anion chain consists of distorted PbI 6 octahedra, which shares the same faces with adjacent PbI 6 units to form one‐dimensional infinite chains along the c ‐axis. Anion chains are surrounded by protonated (DBU‐H) + cations. Anion chains and cations are in combination with each other by static attracting forces in the crystal to form so‐called organic‐inorganic hybrid structure. According to the crystal structure data, quantum chemical calculation with DFT at B3LYP level was used to reveal the electronic structure of title compound.