Fourier transform microwave spectrum of pyridine–neon

Rotational spectra of van der Waals complexes: pyrrole–Ne and pyrrole–Ne2

“…The shorter distance R (3.40 vs. 3.55 Å) in Pyr-Ne compared to Pyr-Ar is in accordance with the difference in the van der Waals radii for the two noble gases, as reported in previous studies. 11,12 A similar distance (3.400(2) Å) has been obtained in the Py-Ne complex. 12 The derived R and y parameters match well with those predicted at B97D/def2-TZVPP and CCSD/def2-TZVPP levels of theory (Table 1) with maximum deviations of 0.8% and 2.2%, respectively.…”

“…11,12 A similar distance (3.400(2) Å) has been obtained in the Py-Ne complex. 12 The derived R and y parameters match well with those predicted at B97D/def2-TZVPP and CCSD/def2-TZVPP levels of theory (Table 1) with maximum deviations of 0.8% and 2.2%, respectively. The configuration of the Pyr-Ne 2 complex (Table 5) is in accordance with that derived for the Pyr-Ne complex, and the Py-Ne 2 complex, 16 with the Ne atoms shifted toward the N atom.…”

“…In the case of pyridine (Py), microwave spectra have been reported for the 1 : 1 complexes with all rare gases. [10][11][12][13] In all the observed complexes, the rare gas atom has been found to be located above the ring plane of the aromatic molecule. Weakly bound trimers containing one aromatic molecule and two rare gas atoms have been also investigated.…”

“…The same behavior has been also observed in complexes of pyridine with a series of rare gases. When moving from Py-Kr to Py-He, [10][11][12]48 the centrifugal distortion constants increase considerably due to the flatter potential energy surfaces and the smaller reduced masses of the van der Waals vibrations. In fact, the values for the centrifugal distortion constants of Pyr-Ne are of the same order than those found for Py-Ne complex.…”

Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne

“…Usually, for 14 N only the diagonal elements of the tensor are determined. The experimental constants determined for the F 5 PY- 20 Ne and F 5 PY- 22 Ne isotopologues of the complex are collected in Table 1, where they are compared to those calculated at the CCSC/6-311++G(2d,p) level. The parameters calculated at other levels are listed in Table S1.…”