AI Article Synopsis
- The study identifies a new O-bonded CO-NO dimer ("isomer 2") through infrared spectroscopy, which has distinct vibrational characteristics compared to the previously known C-bonded form ("isomer 1").
- The two isomers have similar T-shaped structures but differ in orientation, with isomer 2 featuring a 180° rotation of the CO molecule and a shorter effective intermolecular distance of 3.51 Å.
- The research also finds two combination bands for isomer 2 that reveal specific intermolecular vibrational modes, indicating that existing computational models are insufficient for accurately predicting these frequencies.
Article Abstract
Infrared spectra in the carbon monoxide CO stretch region (∼2150 cm) and in the ν asymmetric stretch region of NO (∼2223 cm) are assigned to the previously unobserved O-bonded form of the CO-NO dimer ("isomer 2"). This van der Waals complex has a planar skewed T-shaped structure like that of the previously observed C-bonded form ("isomer 1"), but with the CO rotated by 180°. The effective intermolecular distance between the centers of mass is 3.51 Å for isomer 2 as compared to 3.88 Å for isomer 1. In addition to the fundamental band, two combination bands are observed for isomer 2, yielding values for two intermolecular vibrational modes: 14.502(5) cm for the coupled disrotatory motion or the uncoupled CO rock and 21.219(5) cm for the out-of-plane rock. We show that the published ab initio study on this system is inadequate in predicting the intermolecular frequencies for isomer 2 of CO-NO.
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| http://dx.doi.org/10.1039/c6cp08001d | DOI Listing |
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