| 1,3,5,7-四甲基氟硼二吡咯甲川的合成、晶体结构及密度泛函理论研究 |
| |
| 引用本文： | 段海潮,易平贵,于贤勇,李筱芳,刘武,苏剑.1,3,5,7-四甲基氟硼二吡咯甲川的合成、晶体结构及密度泛函理论研究[J].无机化学学报,2017,33(12):2201-2207. |
| |
| 作者姓名： | 段海潮 易平贵 于贤勇 李筱芳 刘武 苏剑 |
| |
| 作者单位： | 湖南科技大学化学化工学院, 理论有机化学与功能分子教育部重点实验室, 分子构效关系湖南省普通高校重点实验室, 湘潭 411201,湖南科技大学化学化工学院, 理论有机化学与功能分子教育部重点实验室, 分子构效关系湖南省普通高校重点实验室, 湘潭 411201,湖南科技大学化学化工学院, 理论有机化学与功能分子教育部重点实验室, 分子构效关系湖南省普通高校重点实验室, 湘潭 411201,湖南科技大学化学化工学院, 理论有机化学与功能分子教育部重点实验室, 分子构效关系湖南省普通高校重点实验室, 湘潭 411201,湖南科技大学化学化工学院, 理论有机化学与功能分子教育部重点实验室, 分子构效关系湖南省普通高校重点实验室, 湘潭 411201,南京大学化学化工学院, 南京 210023 |
| |
| 基金项目： | 国家自然科学基金（No.21172066）、湖南省高校科技创新团队项目（湘教通[2012]318）和湖南省教育厅重点科研项目（No.17A065）资助 |
| |
| 摘 要： | 以2,4-二甲基吡咯、原甲酸三乙酯以及对甲苯磺酸为原料,无溶剂下合成了1,3,5,7-四甲基对甲苯磺酸二吡咯甲川(T1);以T1、三氟化硼乙醚以及三乙胺为原料,无溶剂下合成了1,3,5,7-四甲基氟硼二吡咯甲川(F1)。利用1H NMR和X射线单晶衍射对其进行了表征。结果表明:T1属于单斜晶系,P21/c空间群,晶胞参数为a=0.777 3(3)nm,b=1.518 5(5)nm,c=1.612 2(5)nm,β=91.923(12)°,V=1.901 9(11)nm3,Z=4;F1属于单斜晶系,P21/n空间群,晶胞参数为a=0.775 02(1)nm,b=1.444 20(3)nm,c=1.174 35(2)nm,β=107.779 5(9)°,V=1.251 65(4)nm~3,Z=4。在4种不同溶剂中,测定了T1的紫外可见光谱、F1的紫外可见光谱和稳态荧光光谱。将密度泛函计算与前线轨道理论相结合,研究了T1和F1可能的衍生方式。
|
| 关 键 词： | 1 3 5 7-四甲基氟硼二吡咯甲川 核磁共振 晶体结构 荧光光谱 密度泛函理论 |
| 收稿时间： | 2017/5/15 0:00:00 |
| 修稿时间： | 2017/9/11 0:00:00 |
Synthesis, Crystal Structure and Density Functional Theoretical Study of 1,3,5,7-Tetramethyl-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene |
| |
| DUAN Hai-Chao,YI Ping-Gui,YU Xian-Yong,LI Xiao-Fang,LIU Wu and SU Jian.Synthesis, Crystal Structure and Density Functional Theoretical Study of 1,3,5,7-Tetramethyl-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene[J].Chinese Journal of Inorganic Chemistry,2017,33(12):2201-2207. |
| |
| Authors: | DUAN Hai-Chao YI Ping-Gui YU Xian-Yong LI Xiao-Fang LIU Wu and SU Jian |
| |
| Institution: | School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Laboratory of Theoretical Organic Chemistry and Functional Molecules of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, Xiangtan, Hunan 411201, China,School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Laboratory of Theoretical Organic Chemistry and Functional Molecules of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, Xiangtan, Hunan 411201, China,School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Laboratory of Theoretical Organic Chemistry and Functional Molecules of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, Xiangtan, Hunan 411201, China,School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Laboratory of Theoretical Organic Chemistry and Functional Molecules of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, Xiangtan, Hunan 411201, China,School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Laboratory of Theoretical Organic Chemistry and Functional Molecules of Ministry of Education, Hunan Province College Key Laboratory of QSAR/QSPR, Xiangtan, Hunan 411201, China and School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China |
| |
| Abstract: | |
| |
| Keywords: | 1 3 5 7-tetramethyl-4 4-difluoro-4-bora-3a 4a-diaza-s-indacene NMR crystal structure fluorescence spectra density functional theory |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《无机化学学报》浏览原始摘要信息 |
| 点击此处可从《无机化学学报》下载免费的PDF全文 |
|
