| 2-(2-氨基-3-吡啶基)-苯并咪唑的合成、晶体结构和荧光特性研究 | |
| Synthesis, Crystal Structure and Fluorescence Characteristics on 2-(2-Amino-3-pyridyl)-benzimidazole | |
| 摘要: 在合成2-(2-氨基-3-吡啶基)-苯并咪唑的基础上，利用NMR(1H、13C、COSY、HSQC和HMBC)、MS、IR和UV进行了详细表征；通过X-ray单晶衍射仪测定了该化合物的晶体结构，实验结果表明该晶体属于三方晶系(空间群R3，a=1.833 7(3) nm，b=1.833 7(2) nm，c=1.777 7(4) nm，V=5.176 4(15) nm3，Z=18)，很好地支持了波谱表征的结果。同时，结合密度泛函计算，研究了2-(2-氨基-3-吡啶基)-苯并咪唑的荧光光谱。结果表明，化合物的双荧光不是由同一种异构体发射的，而是来源于不同异构体：长波区500~600 nm的荧光由K构型发射，短波区350~450 nm的发射由异构体E1和E2共同产生，理论预测的光谱与实验一致。 | |
| 关键词: 2-(2-氨基-3-吡啶基)-苯并咪唑 核磁共振 晶体结构 荧光光谱 | |
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| Abstract: 2-(2-amino-3-pyridyl)-benzimidazole was synthesized and characterized by NMR (1H, 13C, COSY, HSQC, and HMBC), MS, IR, and UV techniques. The crystal structure was determined by X-ray singlecrystal diffraction. The diffraction experiment confirmed the results of spectroscopic analysis and showed that the crystal belongs to rhombohedral, space group R3 with unit cell parameter a=1.833 7(3) nm, b=1.833 7(2) nm, c=1.777 7(4) nm, V=5.176 4(15) nm3, Z=18. The emission spectra of the isomers of 2-(2-amino-3-pyridyl)-benzimidazole were calculated by means of the density functional theory. These results show that the dual fluorescence of 2-(2-amino-3-pyridyl)-benzimidazole is produced by its different tautomers, but not by the same isomer: the longwavelength (500~600 nm) emission is from K tautomer, and the short wavelength band (350~450 nm) is produced by E1 and E2. The results of density functional calculations provide a reasonable explanation on the experimental phenomena. CCDC: 760505. | |
| Keywords: 2-(2-amino-3-pyridyl)-benzimidazole NMR crystal structure fluorescence spectra | |
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| 易平贵,王 涛,于贤勇,周继明,刘容华,李筱芳,汪朝旭,郑柏树.2-(2-氨基-3-吡啶基)-苯并咪唑的合成、晶体结构和荧光特性研究[J].无机化学学报,2011,27(3):480-486. | |
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