| 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 |
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| 引用本文： | 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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| 作者姓名： | 易平贵 王 涛 于贤勇 周继明 刘容华 李筱芳 汪朝旭 郑柏树 |
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| 作者单位： | 理论化学与分子模拟省部共建教育部重点实验室,分子构效关系湖南省普通高等学校重点实验室,湖南科技大学化学化工学院,湘潭,411201 |
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| 基金项目： | 国家自然科学基金(No.20772027,20803020,20971041); 湖南省教育厅(No.09K081,09B032)资助项目 |
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| 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。
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| 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 |
Synthesis, Crystal Structure and Fluorescence Characteristics on 2-(2-Amino-3-pyridyl)-benzimidazole |
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| YI Ping-Gui,WANG Tao,YU Xian-Yong,ZHOU Ji-Ming,LIU Rong-Hu,LI Xiao-Fang,WANG Zhao-Xu and ZHENG Bai-Shu. Synthesis, Crystal Structure and Fluorescence Characteristics on 2-(2-Amino-3-pyridyl)-benzimidazole[J]. Chinese Journal of Inorganic Chemistry, 2011, 27(3): 480-486 |
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| Authors: | YI Ping-Gui WANG Tao YU Xian-Yong ZHOU Ji-Ming LIU Rong-Hu LI Xiao-Fang WANG Zhao-Xu ZHENG Bai-Shu |
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| Affiliation: | Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201,Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201,Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201,Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201,Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201,Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201,Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201 and Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, Hunan 411201 |
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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. |
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| Keywords: | 2-(2-amino-3-pyridyl)-benzimidazole NMR crystal structure fluorescence spectra |
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