2-三氟甲基吡啶的转动光谱及分子结构研究

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P_cc数值均为44.46 u?²，表明此分子具有C_s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.

Microwave Spectrum and Structure of 2-(Trifluoromethyl)pyridine

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 P_cc were determined to be 44.46 u?² for all the measured isotopologues, indicating a C_s symmetry of this molecule. The molecular electrostatic surface potential was calculated to illustrate the trifluoromethyl substitution effects on the electron distribution.