Department of Chemistry, University of Manitoba , Winnipeg, Manitoba R3T 2N2 Canada.
J Phys Chem A. 2013 Dec 19;117(50):13429-34. doi: 10.1021/jp406821g. Epub 2013 Aug 22.
The ground state rotational spectra of the van der Waals dimers of 2-fluoropyridine and 3-fluoropyridine with argon have been investigated using both Fourier transform microwave (FTMW) and chirped-pulse Fourier transform microwave (cp-FTMW) spectroscopies between 4 and 26 GHz. The rotational constants and (14)N nuclear quadrupole coupling constants derived from fitting the observed transitions were used to estimate the van der Waals coordinates of the two complexes. These are in good agreement with the lowest energy structures determined via MP2 calculations (6-311++G(2d, 2p)) and have the Ar atom sitting above the plane of the aromatic ring. The center of mass separation of the two moieties in the dimers is between 3.5 and 3.6 Å and the Ar atom lies 5-11° off the monomer c'-axis toward the nitrogen atom of the pyridine backbone.
使用傅里叶变换微波（FTMW）和啁啾脉冲傅里叶变换微波（cp-FTMW）光谱技术，在 4 到 26 GHz 之间研究了 2-氟吡啶和 3-氟吡啶与氩的范德华二聚体的基态旋转光谱。从观察到的跃迁拟合得出的转动常数和（14）N 核四极耦合常数用于估算两个配合物的范德华坐标。这些与通过 MP2 计算（6-311++G（2d，2p））确定的最低能量结构非常吻合，并且氩原子位于芳环平面上方。二聚体中两个部分的质心分离在 3.5 到 3.6 Å 之间，氩原子偏离单体 c'轴朝向吡啶骨架的氮原子，偏离 5-11°。
