Macario Alberto, Blanco Susana, Alkorta Ibon, López Juan Carlos
Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, IU CINQUIMA Universidad de Valladolid, 47011 Valladolid, Spain.
Instituto de Química Médica (CSIC), Juan de la Cierva 3, 28006 Madrid, Spain.
Molecules. 2021 Dec 21;27(1):17. doi: 10.3390/molecules27010017.
The rotational spectrum of the pentafluoropyridine-Ne complex, generated in a supersonic jet, has been investigated using chirped-pulse microwave Fourier transform spectroscopy in the 2-8 GHz range. The spectra of the Ne and Ne species have been observed, and the rotational constants have been used to determine the structure of the complex. This structure, and those of the previously experimentally studied complexes benzene-Ne and pyridine-Ne, are an excellent benchmark for the theoretical calculations on these adducts. These complexes and hexafluorobenzene-Ne have been investigated at the CCSD/6-311++G(2d,p) level. The calculations reproduce the experimental structures well and show how the van der Waals complexes are stronger for the perfluorinated compound.
利用啁啾脉冲微波傅里叶变换光谱技术，在2-8GHz范围内对在超声速射流中产生的五氟吡啶-氖络合物的转动光谱进行了研究。观测到了氖和氖物种的光谱，并利用转动常数确定了络合物的结构。该结构以及先前实验研究的苯-氖和吡啶-氖络合物的结构，是对这些加合物进行理论计算的绝佳基准。已在CCSD/6-311++G(2d,p)水平上对这些络合物和六氟苯-氖进行了研究。计算结果很好地再现了实验结构，并表明范德华络合物对全氟化合物更强。
