Chen Wen-Tong, Huang Jian-Gen, Yi Xiu-Guang
Acta Chim Slov. 2016 Dec;63(4):899-904. doi: 10.17344/acsi.2016.2897.
A novel bismuth photoluminescent material, (N,N'-dimethyl-2,2'-bipy)2(Bi2Cl10) · 2H2O (1) (bipy = bipyridine), with the N,N'-dimethyl-2,2'-bipy2+ moiety obtained in situ, has been synthesized under solvothermal conditions and characterized by single-crystal X-ray diffraction. Compound 1 is characterized by an isolated structure, consisting of N,N'-dimethyl- 2,2'-bipy2+ cations, Bi2Cl10 4- anions and lattice water molecules. Photoluminescence experiments with solidstate samples discover that compound 1 exhibits a strong emission in the green region. Time-dependent density functional theory (TDDFT) calculation reveals that the essence of the photoluminescence of 1 can be assigned to the combination of the metal-to-ligand charge transfer (MLCT) (from the HOMO of the bismuth ion to the LUMO of the N,N'-dimethyl-2,2'-bipy2+ moiety) and the ligand-to-ligand charge transfer (LLCT) (from the HOMO of the chloride ions to the LUMO of the N,N'-dimethyl-2,2'-bipy2+ moiety).
一种新型铋光致发光材料，(N,N'-二甲基-2,2'-联吡啶)2(Bi2Cl10)·2H2O (1)（联吡啶 = 联吡啶），其中N,N'-二甲基-2,2'-联吡啶2+部分是原位生成的，已在溶剂热条件下合成，并通过单晶X射线衍射进行了表征。化合物1具有孤立结构，由N,N'-二甲基-2,2'-联吡啶2+阳离子、Bi2Cl10 4-阴离子和晶格水分子组成。对固态样品进行的光致发光实验发现，化合物1在绿色区域表现出强烈发射。含时密度泛函理论(TDDFT)计算表明，1的光致发光本质可归因于金属到配体的电荷转移(MLCT)（从铋离子的最高占据分子轨道到N,N'-二甲基-2,2'-联吡啶2+部分的最低未占据分子轨道）和配体到配体的电荷转移(LLCT)（从氯离子的最高占据分子轨道到N,N'-二甲基-2,2'-联吡啶2+部分的最低未占据分子轨道）的结合。
