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Rotational Spectra of 2,3,6-Trifluoropyridine: Effect of Fluorination on Ring Geometry
Jun-hua Chen, Juan Wang, Gang Feng, Qian Gou*
Department of Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
Abstract:
The ground state rotational spectrum of 2,3,6-trifluoropyridine has been investigated in the 2.0-20.0 GHz region by pulsed jet Fourier transform microwave spectroscopy. The experimental rotational constants are A=3134.4479(2) MHz, B=1346.79372(7) MHz, and C=941.99495(6) MHz. The transitions are so intense that rotational transitions of all mono-13C and 15N isotopologues are measured in natural abundance. The semi-experimental equilibrium rotational constants of the 7 isotopologues were derived by taking account of the anharmonic vibrational corrections, which allowed a semi-experimental determination of the equilibrium structure of 2,3,6-trifluoropyridine.
Key words:  2,3,6-Trifluoropyridine, Fluorination, Semi-experimental structure, Rotational spectra
FundProject:
2,3,6-三氟吡啶的转动光谱:氟化对吡啶环结构的影响
陈军华, 汪 娟, 冯 刚, 勾 茜*
重庆大学化学化工学院,重庆 401331
摘要:
本文利用脉冲喷射傅立叶变换微波光谱在2∽20 GHz}的频率范围研究了2,3,6-三氟吡啶基态的转动光谱. 实验转动常数A=3134.4479(2) MHz、B=1346.79372(7) MHz、C=941.99495(6) MHz. 转动跃迁的信号很强使得可以在自然丰度下测定所有单个碳-13和氮-15取代的同位素异构体的转动跃迁. 通过考虑非简谐振动校正,推导出七个同位素异构体的半实验平衡转动常数,利用该半实验平衡转动常数测定了2,3,6-三氟吡啶的准确平衡结构.
关键词:  2,3,6-三氟吡啶,氟化,半实验结构,转动光谱
DOI:10.1063/1674-0068/cjcp1910184
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