High Resolution Infrared Spectroscopy and Structure of CO–N2O

Rovibrational spectrum and potential energy surface of the N2–N2O van der Waals complex

“…The effective intermolecular distance of N 2 -N 2 O (R = 3.6926 Å) is slightly shorter than that of CO-N 2 O (R = 3.87 Å). The band-origin of CO-N 2 O in the N 2 O m 3 region was observed to shift +2.9054 cm À1 from that of the N 2 O monomer [18], compared with +2.2325 cm À1 for N 2 -N 2 O. A blue-shift of the band-origin means the intermolecular interaction becomes weaker upon vibrational excitation.…”

“…[4]) determined from the nuclear quadrupole coupling constants, in which the N 2 axis is pointing towards the terminal N nuclei of N 2 O and the O end of N 2 O is closer to the N 2 monomer than the N end. From the intermolecular PES of CO-N 2 O estimated with the model of Muenter [28], the global minimum was found at R = 3.87 Å, h CO = 15°and h N 2 O = 86°, with a well depth of 322 cm À1 [18]. Obviously, the structural angles and well depth of N 2 -N 2 O are very similar to those of CO-N 2 O.…”

“…The effective structure of N 2 -N 2 O was derived from the rotational constants using a similar approach which was applied to CO-N 2 O by Qian and Howard [18]. Assuming the geometries of the monomers remain unchanged upon complexation, the structure of N 2 -N 2 O is defined by four Jacobi coordinates as shown in Fig.…”

An Ab Initio Investigation of the Geometries and Binding Strengths of Tetrel-, Pnictogen-, and Chalcogen-Bonded Complexes of CO2, N2O, and CS2 with Simple Lewis Bases: Some Generalizations

“…It this article, we present the geometries and interaction strengths of complexes of the type B⋯CO 2 , B⋯CS 2 , and B⋯N 2 O for the series of Lewis bases, B = CO, HCCH, H 2 S, HCN, H 2 O, PH 3 , and NH 3 , as calculated ab initio at the CCSD(T)/aug-cc-pVTZ level of theory. The geometries so calculated can be compared with those established experimentally via gas-phase rotational or vibration–rotation spectra for some, but not all, of the complexes B⋯CO 2 [ 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 ] and B⋯N 2 O [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ]; however, data for B⋯CS 2 are sparse [ 30 ]. The interaction strength can be described in two possible ways.…”

Infrared Spectroscopy of the ν1 Band of Sulfur Tetrafluoride, SF4

“…By recording and then combining spectra of SF 4 both with the CH 3 I reference cell and with the etalon, it was possible to minimize the effects of laser drift and nonlinearity and hence determine the wavenumbers of the unknown SF 4 transitions to ±0.001 cm −1 . An attempt was also made to record spectra using a slowscanning source-modulation detection method similar to that developed by Howard and co-workers (22). Unfortunately, it was found that because of the tuning characteristics of the diode laser, it was necessary to use a very slow, ∼1-cm −1 hour −1 , scan rate.…”