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Microwave Spectrum and Structure of 2-(Trifluoromethyl)pyridine
Juan Wang, Xiao-long Li, Qian Gou, Gang Feng*
School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
Abstract:
The high resolution rotational spectrum of 2-(trifluoromethyl)pyridine in 2-20 GHz was recorded and analyzed. Spectroscopic parameters including rotational constants, nuclear quadrupole coupling constants of 14N as well as the centrifugal distortion constants were determined. The rotational spectra of five mono-substituted 13C and one 15N isotopologues were also measured and assigned in natural abundance. Experimental results complemented by ab initio calculations lead to an accurate determination of the skeleton structure. The values of the planar moment inertia Pcc were determined to be 44.46 u?2 for all the measured isotopologues, indicating a Cs symmetry of this molecule. The molecular electrostatic surface potential was calculated to illustrate the trifluoromethyl substitution effects on the electron distribution.
Key words:  Rotational spectroscopy, Fluorination, Molecular structure, Supersonic expansion, ab initio calculation
FundProject:
2-三氟甲基吡啶的转动光谱及分子结构研究
汪 娟, 李小龙, 勾 茜, 冯 刚*
重庆大学化学化工学院,重庆 401331
摘要:
本文测定了2-三氟甲基吡啶在2∽20 GHz频率范围内的高分辨转动光谱. 测定了转动常数、14N核四极耦合常数及离心畸变常数等一系列光谱参数. 同时还在自然丰度下测定了5个13C和1个14N单取代同位素异数体的光谱数据. 实验结果结合从头算准确地推导出2-三氟甲基吡啶的骨架结构. 实验测得同位素异数体的平面转动惯量Pcc数值均为44.46 u?2,表明此分子具有Cs对称性. 此外,本文计算了吡啶、2-氟吡啶、2-甲基吡啶和2-三氟甲基吡啶的分子表面静电势,以此分析了三氟甲基的取代对电子分布的影响.
关键词:  转动光谱,氟化效应,分子结构,超声射流,从头算
DOI:10.1063/1674-0068/cjcp1910186
分类号: